============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 26 0.840 21.304 17.924 117.872 -99.200 -91.000 TRP 29 1.040 8.589 15.562 112.712 -99.200 -91.000 TRP6 29 1.020 8.013 17.785 113.275 -99.200 -91.000 HIS 31 0.900 13.645 9.175 112.085 -99.200 -91.000 TYR 32 0.840 6.463 4.875 114.800 -99.200 -91.000 PHE 54 1.000 1.835 18.727 123.633 -99.200 -91.000 TYR 55 0.840 1.530 11.405 128.824 -99.200 -91.000 TRP 62 1.040 11.325 33.178 137.180 -99.200 -91.000 TRP6 62 1.020 10.987 33.948 134.971 -99.200 -91.000 TRP 69 1.040 12.440 25.549 138.703 -99.200 -91.000 TRP6 69 1.020 12.555 27.733 137.810 -99.200 -91.000 TRP 70 1.040 18.605 19.452 137.319 -99.200 -91.000 TRP6 70 1.020 18.207 17.163 137.745 -99.200 -91.000 TRP 71 1.040 10.888 18.604 135.303 -99.200 -91.000 TRP6 71 1.020 10.980 20.953 135.068 -99.200 -91.000 PHE 83 1.000 6.732 7.637 127.093 -99.200 -91.000 PHE 88 1.000 8.905 2.361 135.200 -99.200 -91.000 TYR 89 0.840 3.329 -3.893 132.653 -99.200 -91.000 HIS 90 0.900 6.801 -3.073 126.307 -99.200 -91.000 PHE 91 1.000 16.839 -4.575 127.802 -99.200 -91.000 TYR 97 0.840 10.866 12.382 124.969 -99.200 -91.000 HIS 100 0.900 3.916 25.017 124.268 -99.200 -91.000 PHE 108 1.000 2.480 48.041 132.287 -99.200 -91.000 HIS 109 0.900 4.680 40.698 135.870 -99.200 -91.000 HIS 121 0.900 22.846 18.276 132.128 -99.200 -91.000 TYR 135 0.840 17.807 4.758 139.112 -99.200 -91.000 TYR 137 0.840 20.471 11.959 145.883 -99.200 -91.000 HIS 139 0.900 16.900 7.762 137.101 -99.200 -91.000 TRP 162 1.040 28.812 29.041 138.498 -99.200 -91.000 TRP6 162 1.020 31.080 29.401 137.938 -99.200 -91.000 PHE 165 1.000 22.362 22.651 137.082 -99.200 -91.000 PHE 176 1.000 24.331 20.598 124.741 -99.200 -91.000 HIS 178 0.900 19.490 27.924 122.080 -99.200 -91.000 PHE 180 1.000 18.081 32.793 125.410 -99.200 -91.000 TYR 195 0.840 16.452 6.714 120.703 -99.200 -91.000 HIS 207 0.900 20.961 6.390 127.902 -99.200 -91.000 TRP 210 1.040 16.469 14.063 123.948 -99.200 -91.000 TRP6 210 1.020 17.754 15.647 122.758 -99.200 -91.000 PHE 242 1.000 7.279 2.261 125.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nd3B1 SER 10 HA 0.00 -0.08 0.25 -0.75 4.49 3.91 1nd3B1 SER 10 HB2 0.00 0.04 0.06 -0.04 3.95 4.00 1nd3B1 SER 10 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1nd3B1 ASP 11 H 0.01 0.12 0.11 -0.55 8.40 8.09 1nd3B1 ASP 11 HA 0.01 0.18 0.57 -0.75 4.63 4.64 1nd3B1 ASP 11 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 1nd3B1 ASP 11 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 1nd3B1 ARG 12 H 0.01 0.03 -0.38 -0.55 8.46 7.57 1nd3B1 ARG 12 HA 0.02 0.26 0.92 -0.75 4.34 4.78 1nd3B1 ARG 12 HB2 0.01 -0.00 0.21 -0.04 1.90 2.08 1nd3B1 ARG 12 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 1nd3B1 ARG 12 HG2 0.01 -0.12 -0.01 -0.04 1.67 1.50 1nd3B1 ARG 12 HG3 0.01 0.11 -0.02 -0.04 1.67 1.73 1nd3B1 ARG 12 HD2 0.01 -0.07 0.01 -0.04 3.22 3.13 1nd3B1 ARG 12 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 1nd3B1 ILE 13 H 0.01 0.35 -0.27 -0.55 8.25 7.79 1nd3B1 ILE 13 HA 0.01 0.22 0.93 -0.75 4.18 4.59 1nd3B1 ILE 13 HB 0.00 0.14 0.04 -0.04 1.89 2.04 1nd3B1 ILE 13 HG12 0.00 0.01 0.04 -0.04 1.49 1.50 1nd3B1 ILE 13 HG13 0.01 -0.11 -0.27 -0.04 1.21 0.80 1nd3B1 ILE 13 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1nd3B1 ILE 13 HD13 0.00 0.00 -0.01 -0.04 0.88 0.83 1nd3B1 ILE 14 H 0.00 0.48 0.29 -0.55 8.25 8.46 1nd3B1 ILE 14 HA 0.01 0.14 0.57 -0.75 4.18 4.15 1nd3B1 ILE 14 HB 0.03 0.04 -0.39 -0.04 1.89 1.52 1nd3B1 ILE 14 HG12 0.01 0.01 -0.21 -0.04 1.49 1.26 1nd3B1 ILE 14 HG13 0.03 0.06 0.03 -0.04 1.21 1.28 1nd3B1 ILE 14 HG23 0.01 -0.01 -0.29 -0.04 0.93 0.59 1nd3B1 ILE 14 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.68 1nd3B1 GLN 15 H -0.00 0.29 0.12 -0.55 8.47 8.34 1nd3B1 GLN 15 HA -0.05 0.33 0.95 -0.75 4.36 4.83 1nd3B1 GLN 15 HB2 -0.02 -0.01 -0.08 -0.04 2.15 2.00 1nd3B1 GLN 15 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.01 1nd3B1 GLN 15 HG2 -0.01 0.01 -0.26 -0.04 2.40 2.09 1nd3B1 GLN 15 HG3 -0.03 0.01 -0.08 -0.04 2.39 2.25 1nd3B1 GLN 15 HE21 -0.00 -0.01 -0.10 -0.04 6.97 6.82 1nd3B1 GLN 15 HE22 0.00 -0.01 -0.21 -0.04 7.69 7.43 1nd3B1 ILE 16 H -0.06 0.68 0.24 -0.55 8.25 8.55 1nd3B1 ILE 16 HA 0.06 0.18 0.94 -0.75 4.18 4.60 1nd3B1 ILE 16 HB 0.06 -0.07 0.05 -0.04 1.89 1.89 1nd3B1 ILE 16 HG12 0.05 0.06 -0.25 -0.04 1.49 1.31 1nd3B1 ILE 16 HG13 -0.07 -0.05 -0.40 -0.04 1.21 0.64 1nd3B1 ILE 16 HG23 0.21 0.01 -0.19 -0.04 0.93 0.93 1nd3B1 ILE 16 HD13 -0.06 -0.00 -0.21 -0.04 0.88 0.57 1nd3B1 THR 17 H 0.06 0.22 0.11 -0.55 8.28 8.12 1nd3B1 THR 17 HA 0.08 0.32 1.18 -0.75 4.39 5.22 1nd3B1 THR 17 HB 0.03 -0.04 0.09 -0.04 4.32 4.36 1nd3B1 THR 17 HG23 0.02 0.01 -0.21 -0.04 1.22 1.00 1nd3B1 ARG 18 H 0.07 0.79 0.21 -0.55 8.46 8.98 1nd3B1 ARG 18 HA -0.05 0.10 0.83 -0.75 4.34 4.46 1nd3B1 ARG 18 HB2 -0.29 -0.17 0.06 -0.04 1.90 1.46 1nd3B1 ARG 18 HB3 -0.27 0.20 -0.09 -0.04 1.80 1.59 1nd3B1 ARG 18 HG2 -0.09 -0.10 -0.68 -0.04 1.67 0.76 1nd3B1 ARG 18 HG3 -0.85 -0.03 -0.24 -0.04 1.67 0.51 1nd3B1 ARG 18 HD2 -0.22 0.05 -0.11 -0.04 3.22 2.89 1nd3B1 ARG 18 HD3 -0.07 0.12 0.02 -0.04 3.22 3.25 1nd3B1 GLY 19 H -0.03 0.10 0.15 -0.55 8.43 8.11 1nd3B1 GLY 19 HA2 -0.01 -0.05 0.41 -0.51 4.01 3.85 1nd3B1 GLY 19 HA3 -0.04 0.13 0.51 -0.51 4.01 4.11 1nd3B1 ASP 20 H -0.02 0.18 0.24 -0.55 8.40 8.25 1nd3B1 ASP 20 HA 0.00 0.15 0.70 -0.75 4.63 4.73 1nd3B1 ASP 20 HB2 -0.00 0.02 0.10 -0.04 2.71 2.78 1nd3B1 ASP 20 HB3 0.00 -0.01 0.20 -0.04 2.70 2.85 1nd3B1 SER 21 H 0.01 0.61 -0.17 -0.55 8.46 8.37 1nd3B1 SER 21 HA 0.02 0.21 1.08 -0.75 4.49 5.04 1nd3B1 SER 21 HB2 0.10 0.03 0.03 -0.04 3.95 4.07 1nd3B1 SER 21 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 1nd3B1 THR 22 H -0.00 0.27 0.18 -0.55 8.28 8.17 1nd3B1 THR 22 HA 0.04 0.35 1.03 -0.75 4.39 5.05 1nd3B1 THR 22 HB -0.02 -0.03 0.02 -0.04 4.32 4.25 1nd3B1 THR 22 HG23 -0.03 -0.02 -0.28 -0.04 1.22 0.85 1nd3B1 ILE 23 H -0.11 0.64 0.31 -0.55 8.25 8.54 1nd3B1 ILE 23 HA -0.23 0.17 0.97 -0.75 4.18 4.35 1nd3B1 ILE 23 HB -0.69 -0.01 0.03 -0.04 1.89 1.17 1nd3B1 ILE 23 HG12 -0.42 0.05 -0.06 -0.04 1.49 1.02 1nd3B1 ILE 23 HG13 -0.64 -0.08 -0.40 -0.04 1.21 0.05 1nd3B1 ILE 23 HG23 -0.70 -0.00 -0.21 -0.04 0.93 -0.02 1nd3B1 ILE 23 HD13 -1.52 0.00 -0.14 -0.04 0.88 -0.83 1nd3B1 THR 24 H -0.15 0.22 0.18 -0.55 8.28 7.98 1nd3B1 THR 24 HA -0.10 0.41 1.10 -0.75 4.39 5.05 1nd3B1 THR 24 HB -0.04 0.01 0.06 -0.04 4.32 4.32 1nd3B1 THR 24 HG23 -0.05 -0.01 -0.20 -0.04 1.22 0.92 1nd3B1 SER 25 H -0.02 0.52 0.26 -0.55 8.46 8.67 1nd3B1 SER 25 HA 0.02 0.09 0.54 -0.75 4.49 4.38 1nd3B1 SER 25 HB2 0.14 0.13 -0.23 -0.04 3.95 3.94 1nd3B1 SER 25 HB3 0.07 -0.00 -0.14 -0.04 3.93 3.82 1nd3B1 GLN 26 H 0.01 0.18 0.09 -0.55 8.47 8.20 1nd3B1 GLN 26 HA 0.01 0.17 1.00 -0.75 4.36 4.78 1nd3B1 GLN 26 HB2 0.01 0.00 0.07 -0.04 2.15 2.19 1nd3B1 GLN 26 HB3 0.01 0.04 0.19 -0.04 2.02 2.21 1nd3B1 GLN 26 HG2 -0.00 0.04 -0.09 -0.04 2.40 2.31 1nd3B1 GLN 26 HG3 -0.00 -0.06 -0.13 -0.04 2.39 2.16 1nd3B1 GLN 26 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 1nd3B1 GLN 26 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 1nd3B1 ASP 27 H 0.02 -0.05 -0.30 -0.55 8.40 7.52 1nd3B1 ASP 27 HA 0.02 0.25 0.74 -0.75 4.63 4.88 1nd3B1 ASP 27 HB2 0.02 -0.16 0.07 -0.04 2.71 2.60 1nd3B1 ASP 27 HB3 0.02 0.06 0.22 -0.04 2.70 2.97 1nd3B1 VAL 28 H 0.02 0.44 0.01 -0.55 8.24 8.16 1nd3B1 VAL 28 HA 0.03 0.18 0.88 -0.75 4.13 4.46 1nd3B1 VAL 28 HB 0.04 0.09 -0.03 -0.04 2.12 2.18 1nd3B1 VAL 28 HG13 0.06 -0.01 -0.33 -0.04 0.97 0.65 1nd3B1 VAL 28 HG23 0.03 -0.05 -0.37 -0.04 0.95 0.51 1nd3B1 ALA 29 H 0.02 0.27 0.06 -0.55 8.40 8.20 1nd3B1 ALA 29 HA 0.02 0.17 0.83 -0.75 4.34 4.61 1nd3B1 ALA 29 HB3 0.04 -0.01 0.15 -0.04 1.41 1.55 1nd3B1 ASN 30 H 0.02 0.16 -0.23 -0.55 8.53 7.93 1nd3B1 ASN 30 HA 0.02 0.06 0.30 -0.75 4.76 4.39 1nd3B1 ASN 30 HB2 0.02 -0.06 -0.30 -0.04 2.88 2.49 1nd3B1 ASN 30 HB3 0.01 0.21 0.24 -0.04 2.79 3.21 1nd3B1 ASN 30 HD21 0.02 -0.02 0.07 -0.04 7.03 7.06 1nd3B1 ASN 30 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 1nd3B1 ALA 31 H 0.02 0.22 0.25 -0.55 8.40 8.35 1nd3B1 ALA 31 HA 0.01 0.20 0.81 -0.75 4.34 4.60 1nd3B1 ALA 31 HB3 0.05 -0.01 -0.08 -0.04 1.41 1.33 1nd3B1 VAL 32 H -0.04 0.58 0.34 -0.55 8.24 8.57 1nd3B1 VAL 32 HA -0.03 0.20 1.13 -0.75 4.13 4.67 1nd3B1 VAL 32 HB -0.11 -0.02 0.15 -0.04 2.12 2.09 1nd3B1 VAL 32 HG13 -0.12 -0.04 -0.16 -0.04 0.97 0.61 1nd3B1 VAL 32 HG23 -0.11 0.08 -0.05 -0.04 0.95 0.82 1nd3B1 VAL 33 H -0.01 0.22 0.12 -0.55 8.24 8.02 1nd3B1 VAL 33 HA -0.11 0.32 1.04 -0.75 4.13 4.62 1nd3B1 VAL 33 HB 0.09 -0.07 0.13 -0.04 2.12 2.24 1nd3B1 VAL 33 HG13 0.10 0.02 -0.31 -0.04 0.97 0.73 1nd3B1 VAL 33 HG23 0.21 0.00 -0.14 -0.04 0.95 0.98 1nd3B1 GLY 34 H -0.19 0.57 0.19 -0.55 8.43 8.45 1nd3B1 GLY 34 HA2 -0.26 -0.06 0.42 -0.51 4.01 3.60 1nd3B1 GLY 34 HA3 -0.22 0.06 0.42 -0.51 4.01 3.77 1nd3B1 TYR 35 H -0.26 0.12 0.25 -0.55 8.29 7.85 1nd3B1 TYR 35 HA 0.08 0.02 0.39 -0.75 4.56 4.29 1nd3B1 TYR 35 HB2 0.12 0.17 -0.08 -0.04 3.06 3.23 1nd3B1 TYR 35 HB3 0.09 -0.01 0.20 -0.04 2.98 3.22 1nd3B1 TYR 35 HD2 0.17 0.03 -0.03 -0.04 7.15 7.29 1nd3B1 TYR 35 HE2 0.22 0.05 0.04 -0.04 6.85 7.12 1nd3B1 GLY 36 H 0.07 0.56 -0.27 -0.55 8.43 8.25 1nd3B1 GLY 36 HA2 0.10 -0.03 0.27 -0.51 4.01 3.85 1nd3B1 GLY 36 HA3 0.11 -0.02 0.37 -0.51 4.01 3.96 1nd3B1 VAL 37 H 0.15 0.52 -0.43 -0.55 8.24 7.93 1nd3B1 VAL 37 HA 0.16 0.12 1.00 -0.75 4.13 4.65 1nd3B1 VAL 37 HB 0.20 0.03 0.03 -0.04 2.12 2.33 1nd3B1 VAL 37 HG13 0.20 -0.01 -0.18 -0.04 0.97 0.93 1nd3B1 VAL 37 HG23 0.13 0.06 -0.11 -0.04 0.95 0.99 1nd3B1 TRP 38 H 0.31 0.12 0.06 -0.55 7.97 7.92 1nd3B1 TRP 38 HA 0.02 0.12 0.48 -0.75 4.62 4.49 1nd3B1 TRP 38 HB2 0.01 -0.03 0.02 -0.04 3.23 3.19 1nd3B1 TRP 38 HB3 0.01 -0.01 0.02 -0.04 3.23 3.21 1nd3B1 TRP 38 HD1 -0.00 0.21 -0.14 -0.04 7.22 7.25 1nd3B1 TRP 38 HE1 -0.04 -0.05 -0.03 -0.04 10.20 10.03 1nd3B1 TRP 38 HE3 -0.01 -0.01 -0.09 -0.04 7.59 7.44 1nd3B1 TRP 38 HZ2 -0.04 -0.02 -0.04 -0.04 7.44 7.31 1nd3B1 TRP 38 HZ3 -0.02 -0.02 -0.08 -0.04 7.13 6.97 1nd3B1 TRP 38 HH2 -0.02 -0.02 -0.05 -0.04 7.19 7.05 1nd3B1 PRO 39 HA 0.02 0.01 0.46 -0.51 4.44 4.42 1nd3B1 PRO 39 HB2 -0.24 -0.00 -0.14 -0.04 2.28 1.86 1nd3B1 PRO 39 HB3 -0.23 0.01 0.11 -0.04 2.02 1.87 1nd3B1 PRO 39 HG2 -0.55 -0.02 -0.01 -0.04 2.03 1.41 1nd3B1 PRO 39 HG3 -0.54 0.06 -0.07 -0.04 2.03 1.44 1nd3B1 PRO 39 HD2 -1.74 0.04 0.11 -0.04 3.68 2.05 1nd3B1 PRO 39 HD3 -0.53 0.20 -0.11 -0.04 3.65 3.17 1nd3B1 HIS 40 H -0.27 0.24 0.21 -0.55 8.41 8.04 1nd3B1 HIS 40 HA -0.07 0.05 0.65 -0.75 4.63 4.51 1nd3B1 HIS 40 HB2 0.06 -0.03 0.06 -0.04 3.26 3.32 1nd3B1 HIS 40 HB3 0.09 0.08 -0.15 -0.04 3.20 3.18 1nd3B1 HIS 40 HD2 0.05 0.09 -0.09 -0.04 6.97 6.97 1nd3B1 HIS 40 HE1 0.08 0.02 -0.04 -0.04 7.75 7.77 1nd3B1 TYR 41 H 0.09 0.07 0.11 -0.55 8.29 8.01 1nd3B1 TYR 41 HA -0.11 0.14 0.47 -0.75 4.56 4.31 1nd3B1 TYR 41 HB2 0.01 -0.03 0.05 -0.04 3.06 3.06 1nd3B1 TYR 41 HB3 -0.03 0.09 0.03 -0.04 2.98 3.02 1nd3B1 TYR 41 HD2 -0.04 0.03 0.00 -0.04 7.15 7.10 1nd3B1 TYR 41 HE2 -0.02 0.07 -0.16 -0.04 6.85 6.69 1nd3B1 LEU 42 H 0.05 0.10 0.13 -0.55 8.37 8.11 1nd3B1 LEU 42 HA -0.01 0.06 0.47 -0.75 4.35 4.12 1nd3B1 LEU 42 HB2 -0.10 0.08 0.10 -0.04 1.64 1.68 1nd3B1 LEU 42 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.61 1nd3B1 LEU 42 HG -0.01 0.07 -0.25 -0.04 1.64 1.41 1nd3B1 LEU 42 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1nd3B1 LEU 42 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.68 1nd3B1 THR 43 H 0.06 0.10 0.18 -0.55 8.28 8.08 1nd3B1 THR 43 HA 0.05 0.23 0.67 -0.75 4.39 4.59 1nd3B1 THR 43 HB 0.05 0.00 0.13 -0.04 4.32 4.46 1nd3B1 THR 43 HG23 0.11 0.05 0.02 -0.04 1.22 1.35 1nd3B1 PRO 44 HA 0.01 0.13 0.43 -0.51 4.44 4.50 1nd3B1 PRO 44 HB2 0.01 0.06 0.01 -0.04 2.28 2.31 1nd3B1 PRO 44 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1nd3B1 PRO 44 HG2 0.02 0.00 0.07 -0.04 2.03 2.08 1nd3B1 PRO 44 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 1nd3B1 PRO 44 HD2 0.03 0.08 0.24 -0.04 3.68 3.98 1nd3B1 PRO 44 HD3 0.01 0.19 0.16 -0.04 3.65 3.98 1nd3B1 GLN 45 H 0.02 0.04 -0.29 -0.55 8.47 7.70 1nd3B1 GLN 45 HA 0.02 0.17 0.56 -0.75 4.36 4.36 1nd3B1 GLN 45 HB2 0.02 0.05 -0.03 -0.04 2.15 2.15 1nd3B1 GLN 45 HB3 0.02 0.00 0.06 -0.04 2.02 2.06 1nd3B1 GLN 45 HG2 0.03 -0.07 -0.01 -0.04 2.40 2.32 1nd3B1 GLN 45 HG3 0.03 0.04 -0.01 -0.04 2.39 2.40 1nd3B1 GLN 45 HE21 0.02 0.03 0.03 -0.04 6.97 7.01 1nd3B1 GLN 45 HE22 0.04 0.02 0.03 -0.04 7.69 7.73 1nd3B1 ASP 46 H 0.03 0.09 -0.21 -0.55 8.40 7.77 1nd3B1 ASP 46 HA 0.02 0.21 0.82 -0.75 4.63 4.93 1nd3B1 ASP 46 HB2 0.04 -0.08 0.08 -0.04 2.71 2.71 1nd3B1 ASP 46 HB3 0.04 0.01 0.03 -0.04 2.70 2.73 1nd3B1 ALA 47 H 0.01 0.18 -0.14 -0.55 8.40 7.91 1nd3B1 ALA 47 HA -0.00 -0.05 0.35 -0.75 4.34 3.89 1nd3B1 ALA 47 HB3 -0.00 0.03 -0.06 -0.04 1.41 1.34 1nd3B1 THR 48 H -0.00 -0.09 0.15 -0.55 8.28 7.78 1nd3B1 THR 48 HA 0.01 0.25 0.82 -0.75 4.39 4.71 1nd3B1 THR 48 HB 0.01 0.14 -0.10 -0.04 4.32 4.34 1nd3B1 THR 48 HG23 0.01 -0.02 0.04 -0.04 1.22 1.20 1nd3B1 ALA 49 H -0.00 -0.01 0.13 -0.55 8.40 7.97 1nd3B1 ALA 49 HA 0.03 0.04 0.49 -0.75 4.34 4.15 1nd3B1 ALA 49 HB3 0.02 0.00 0.05 -0.04 1.41 1.43 1nd3B1 ILE 50 H 0.03 0.07 0.16 -0.55 8.25 7.97 1nd3B1 ILE 50 HA 0.01 0.28 0.58 -0.75 4.18 4.29 1nd3B1 ILE 50 HB 0.01 -0.01 0.10 -0.04 1.89 1.96 1nd3B1 ILE 50 HG12 0.03 -0.05 0.09 -0.04 1.49 1.51 1nd3B1 ILE 50 HG13 0.02 -0.01 -0.21 -0.04 1.21 0.97 1nd3B1 ILE 50 HG23 0.02 0.03 -0.01 -0.04 0.93 0.93 1nd3B1 ILE 50 HD13 0.02 0.00 -0.01 -0.04 0.88 0.85 1nd3B1 ASP 51 H 0.03 -0.02 -0.15 -0.55 8.40 7.71 1nd3B1 ASP 51 HA 0.02 0.14 0.68 -0.75 4.63 4.71 1nd3B1 ASP 51 HB2 0.04 0.05 0.09 -0.04 2.71 2.85 1nd3B1 ASP 51 HB3 0.04 -0.02 0.07 -0.04 2.70 2.75 1nd3B1 LYS 52 H 0.02 0.06 0.15 -0.55 8.42 8.09 1nd3B1 LYS 52 HA -0.01 0.13 0.45 -0.75 4.32 4.14 1nd3B1 LYS 52 HB2 0.01 -0.08 0.18 -0.04 1.87 1.94 1nd3B1 LYS 52 HB3 0.00 0.05 -0.00 -0.04 1.79 1.80 1nd3B1 LYS 52 HG2 -0.02 0.07 0.05 -0.04 1.46 1.52 1nd3B1 LYS 52 HG3 -0.01 0.01 0.05 -0.04 1.46 1.46 1nd3B1 LYS 52 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1nd3B1 LYS 52 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.63 1nd3B1 LYS 52 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1nd3B1 LYS 52 HE3 -0.02 0.06 0.01 -0.04 2.99 3.00 1nd3B1 PRO 53 HA -0.01 0.17 0.54 -0.51 4.44 4.63 1nd3B1 PRO 53 HB2 -0.06 -0.03 -0.11 -0.04 2.28 2.03 1nd3B1 PRO 53 HB3 -0.06 0.01 -0.03 -0.04 2.02 1.90 1nd3B1 PRO 53 HG2 -0.05 0.02 0.01 -0.04 2.03 1.96 1nd3B1 PRO 53 HG3 -0.04 0.09 0.02 -0.04 2.03 2.06 1nd3B1 PRO 53 HD2 -0.04 0.05 0.16 -0.04 3.68 3.80 1nd3B1 PRO 53 HD3 -0.02 0.15 0.23 -0.04 3.65 3.97 1nd3B1 THR 54 H -0.01 0.59 0.40 -0.55 8.28 8.70 1nd3B1 THR 54 HA 0.01 0.13 0.82 -0.75 4.39 4.61 1nd3B1 THR 54 HB 0.07 0.03 0.04 -0.04 4.32 4.42 1nd3B1 THR 54 HG23 -0.05 0.05 0.06 -0.04 1.22 1.24 1nd3B1 GLN 55 H 0.01 0.20 0.04 -0.55 8.47 8.17 1nd3B1 GLN 55 HA 0.10 0.37 0.98 -0.75 4.36 5.06 1nd3B1 GLN 55 HB2 -0.07 -0.02 0.17 -0.04 2.15 2.19 1nd3B1 GLN 55 HB3 0.01 -0.04 0.09 -0.04 2.02 2.03 1nd3B1 GLN 55 HG2 -0.06 0.11 -0.12 -0.04 2.40 2.28 1nd3B1 GLN 55 HG3 -0.10 -0.05 -0.58 -0.04 2.39 1.63 1nd3B1 GLN 55 HE21 -0.60 -0.00 -0.04 -0.04 6.97 6.29 1nd3B1 GLN 55 HE22 -0.33 0.01 -0.08 -0.04 7.69 7.25 1nd3B1 PRO 56 HA 0.08 0.07 0.33 -0.51 4.44 4.41 1nd3B1 PRO 56 HB2 0.19 -0.02 -0.12 -0.04 2.28 2.29 1nd3B1 PRO 56 HB3 0.11 0.01 -0.05 -0.04 2.02 2.05 1nd3B1 PRO 56 HG2 0.24 0.08 -0.10 -0.04 2.03 2.21 1nd3B1 PRO 56 HG3 0.10 0.03 -0.08 -0.04 2.03 2.04 1nd3B1 PRO 56 HD2 0.27 0.24 0.06 -0.04 3.68 4.21 1nd3B1 PRO 56 HD3 0.24 0.26 -0.25 -0.04 3.65 3.86 1nd3B1 ASP 57 H 0.14 0.14 -0.54 -0.55 8.40 7.60 1nd3B1 ASP 57 HA 0.12 0.05 0.29 -0.75 4.63 4.33 1nd3B1 ASP 57 HB2 0.06 0.19 -0.10 -0.04 2.71 2.81 1nd3B1 ASP 57 HB3 0.05 0.00 0.20 -0.04 2.70 2.91 1nd3B1 THR 58 H 0.04 0.19 0.23 -0.55 8.28 8.20 1nd3B1 THR 58 HA 0.01 0.13 0.36 -0.75 4.39 4.13 1nd3B1 THR 58 HB 0.01 -0.04 0.13 -0.04 4.32 4.37 1nd3B1 THR 58 HG23 0.02 0.01 0.11 -0.04 1.22 1.32 1nd3B1 SER 59 H 0.06 0.44 -0.33 -0.55 8.46 8.08 1nd3B1 SER 59 HA 0.05 0.14 0.60 -0.75 4.49 4.53 1nd3B1 SER 59 HB2 0.07 0.13 0.05 -0.04 3.95 4.16 1nd3B1 SER 59 HB3 0.08 -0.06 0.08 -0.04 3.93 3.98 1nd3B1 SER 60 H 0.11 0.29 -0.38 -0.55 8.46 7.94 1nd3B1 SER 60 HA 0.33 0.12 0.88 -0.75 4.49 5.06 1nd3B1 SER 60 HB2 0.57 0.00 -0.03 -0.04 3.95 4.45 1nd3B1 SER 60 HB3 0.27 -0.03 -0.24 -0.04 3.93 3.89 1nd3B1 ASN 61 H 0.06 0.52 0.04 -0.55 8.53 8.60 1nd3B1 ASN 61 HA -0.09 0.23 0.56 -0.75 4.76 4.72 1nd3B1 ASN 61 HB2 -0.02 -0.08 0.07 -0.04 2.88 2.80 1nd3B1 ASN 61 HB3 -0.09 0.11 0.10 -0.04 2.79 2.88 1nd3B1 ASN 61 HD21 0.09 -0.01 0.03 -0.04 7.03 7.10 1nd3B1 ASN 61 HD22 0.05 -0.00 -0.04 -0.04 7.74 7.71 1nd3B1 ARG 62 H -0.26 0.56 -0.09 -0.55 8.46 8.12 1nd3B1 ARG 62 HA -0.25 0.12 0.56 -0.75 4.34 4.02 1nd3B1 ARG 62 HB2 -0.20 -0.02 0.01 -0.04 1.90 1.65 1nd3B1 ARG 62 HB3 -0.13 0.03 -0.27 -0.04 1.80 1.39 1nd3B1 ARG 62 HG2 -0.38 0.01 -0.36 -0.04 1.67 0.90 1nd3B1 ARG 62 HG3 -0.80 0.07 -0.34 -0.04 1.67 0.56 1nd3B1 ARG 62 HD2 -0.03 0.10 -0.24 -0.04 3.22 3.00 1nd3B1 ARG 62 HD3 0.03 0.02 -0.15 -0.04 3.22 3.08 1nd3B1 PHE 63 H -0.08 0.12 0.07 -0.55 8.34 7.89 1nd3B1 PHE 63 HA -0.19 0.18 0.30 -0.75 4.62 4.15 1nd3B1 PHE 63 HB2 -0.13 -0.05 0.02 -0.04 3.15 2.95 1nd3B1 PHE 63 HB3 -0.10 0.00 -0.24 -0.04 3.06 2.68 1nd3B1 PHE 63 HD2 -0.09 -0.03 -0.38 -0.04 7.28 6.74 1nd3B1 PHE 63 HE2 -0.08 0.08 -0.25 -0.04 7.38 7.08 1nd3B1 PHE 63 HZ -0.11 -0.02 -0.20 -0.04 7.32 6.95 1nd3B1 TYR 64 H 0.12 0.69 0.33 -0.55 8.29 8.89 1nd3B1 TYR 64 HA 0.04 0.12 0.90 -0.75 4.56 4.87 1nd3B1 TYR 64 HB2 -0.02 0.02 0.22 -0.04 3.06 3.24 1nd3B1 TYR 64 HB3 0.02 -0.02 0.02 -0.04 2.98 2.95 1nd3B1 TYR 64 HD2 -0.03 0.02 0.06 -0.04 7.15 7.15 1nd3B1 TYR 64 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.78 1nd3B1 THR 65 H 0.11 0.17 0.13 -0.55 8.28 8.13 1nd3B1 THR 65 HA -0.01 0.19 1.08 -0.75 4.39 4.90 1nd3B1 THR 65 HB 0.02 -0.04 0.15 -0.04 4.32 4.41 1nd3B1 THR 65 HG23 -0.04 0.07 -0.11 -0.04 1.22 1.10 1nd3B1 LEU 66 H -0.10 0.51 0.34 -0.55 8.37 8.57 1nd3B1 LEU 66 HA -0.00 0.02 0.52 -0.75 4.35 4.14 1nd3B1 LEU 66 HB2 -0.29 -0.01 0.15 -0.04 1.64 1.45 1nd3B1 LEU 66 HB3 -0.04 0.16 0.23 -0.04 1.64 1.96 1nd3B1 LEU 66 HG -0.08 -0.01 0.11 -0.04 1.64 1.62 1nd3B1 LEU 66 HD13 -0.09 -0.00 -0.12 -0.04 0.93 0.68 1nd3B1 LEU 66 HD23 -0.84 -0.02 -0.06 -0.04 0.89 -0.08 1nd3B1 ASP 67 H 0.08 0.17 0.14 -0.55 8.40 8.25 1nd3B1 ASP 67 HA 0.03 0.01 0.51 -0.75 4.63 4.42 1nd3B1 ASP 67 HB2 0.12 0.08 0.07 -0.04 2.71 2.94 1nd3B1 ASP 67 HB3 0.06 0.06 0.06 -0.04 2.70 2.84 1nd3B1 SER 68 H 0.01 0.03 0.19 -0.55 8.46 8.15 1nd3B1 SER 68 HA -0.03 0.18 0.69 -0.75 4.49 4.58 1nd3B1 SER 68 HB2 -0.00 -0.06 0.07 -0.04 3.95 3.92 1nd3B1 SER 68 HB3 -0.03 0.01 0.03 -0.04 3.93 3.91 1nd3B1 LYS 69 H -0.10 0.60 0.40 -0.55 8.42 8.76 1nd3B1 LYS 69 HA 0.00 0.17 0.91 -0.75 4.32 4.65 1nd3B1 LYS 69 HB2 -0.61 -0.02 0.05 -0.04 1.87 1.24 1nd3B1 LYS 69 HB3 -0.42 0.00 0.01 -0.04 1.79 1.34 1nd3B1 LYS 69 HG2 0.08 0.09 -0.22 -0.04 1.46 1.37 1nd3B1 LYS 69 HG3 -0.39 -0.04 -0.09 -0.04 1.46 0.90 1nd3B1 LYS 69 HD2 0.12 -0.08 0.01 -0.04 1.69 1.70 1nd3B1 LYS 69 HD3 0.05 0.14 -0.06 -0.04 1.68 1.78 1nd3B1 LYS 69 HE2 0.18 0.05 -0.11 -0.04 2.99 3.06 1nd3B1 LYS 69 HE3 -0.05 -0.07 -0.10 -0.04 2.99 2.74 1nd3B1 MET 70 H 0.13 0.18 0.14 -0.55 8.47 8.37 1nd3B1 MET 70 HA 0.11 0.16 0.87 -0.75 4.52 4.91 1nd3B1 MET 70 HB2 0.15 -0.02 0.10 -0.04 2.15 2.34 1nd3B1 MET 70 HB3 0.14 0.03 -0.09 -0.04 2.03 2.07 1nd3B1 MET 70 HG2 0.07 0.03 -0.14 -0.04 2.63 2.54 1nd3B1 MET 70 HG3 0.07 -0.02 -0.17 -0.04 2.56 2.40 1nd3B1 MET 70 HE3 0.06 0.00 -0.02 -0.04 2.10 2.10 1nd3B1 TRP 71 H 0.31 0.64 0.25 -0.55 7.97 8.62 1nd3B1 TRP 71 HA 0.47 0.05 0.84 -0.75 4.62 5.23 1nd3B1 TRP 71 HB2 0.05 -0.03 -0.06 -0.04 3.23 3.14 1nd3B1 TRP 71 HB3 0.08 0.22 0.17 -0.04 3.23 3.67 1nd3B1 TRP 71 HD1 0.32 -0.04 0.12 -0.04 7.22 7.58 1nd3B1 TRP 71 HE1 0.18 0.01 -0.03 -0.04 10.20 10.31 1nd3B1 TRP 71 HE3 0.05 0.10 -0.15 -0.04 7.59 7.55 1nd3B1 TRP 71 HZ2 0.14 0.10 -0.07 -0.04 7.44 7.57 1nd3B1 TRP 71 HZ3 0.06 0.04 -0.21 -0.04 7.13 6.98 1nd3B1 TRP 71 HH2 0.11 -0.10 -0.40 -0.04 7.19 6.75 1nd3B1 ASN 72 H 0.57 0.14 0.24 -0.55 8.53 8.94 1nd3B1 ASN 72 HA 0.01 0.29 0.87 -0.75 4.76 5.18 1nd3B1 ASN 72 HB2 0.08 -0.06 0.18 -0.04 2.88 3.03 1nd3B1 ASN 72 HB3 0.12 0.11 -0.09 -0.04 2.79 2.88 1nd3B1 ASN 72 HD21 0.14 0.05 -0.03 -0.04 7.03 7.15 1nd3B1 ASN 72 HD22 0.16 0.04 -0.13 -0.04 7.74 7.77 1nd3B1 SER 73 H 0.02 0.19 0.19 -0.55 8.46 8.31 1nd3B1 SER 73 HA 0.05 0.07 0.44 -0.75 4.49 4.29 1nd3B1 SER 73 HB2 0.02 0.01 0.16 -0.04 3.95 4.10 1nd3B1 SER 73 HB3 -0.01 0.11 0.21 -0.04 3.93 4.20 1nd3B1 THR 74 H 0.11 -0.05 -0.47 -0.55 8.28 7.32 1nd3B1 THR 74 HA 0.06 0.29 1.06 -0.75 4.39 5.05 1nd3B1 THR 74 HB 0.03 0.03 0.13 -0.04 4.32 4.47 1nd3B1 THR 74 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 1nd3B1 SER 75 H 0.22 0.31 0.01 -0.55 8.46 8.46 1nd3B1 SER 75 HA -0.06 0.04 0.46 -0.75 4.49 4.18 1nd3B1 SER 75 HB2 0.38 0.07 0.17 -0.04 3.95 4.53 1nd3B1 SER 75 HB3 -0.35 -0.03 0.13 -0.04 3.93 3.64 1nd3B1 LYS 76 H -0.33 0.17 0.30 -0.55 8.42 8.02 1nd3B1 LYS 76 HA -0.08 0.23 0.96 -0.75 4.32 4.67 1nd3B1 LYS 76 HB2 -0.13 0.14 0.04 -0.04 1.87 1.88 1nd3B1 LYS 76 HB3 -0.03 -0.13 0.11 -0.04 1.79 1.70 1nd3B1 LYS 76 HG2 -0.01 0.01 0.02 -0.04 1.46 1.43 1nd3B1 LYS 76 HG3 -0.04 0.17 0.00 -0.04 1.46 1.55 1nd3B1 LYS 76 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 1nd3B1 LYS 76 HD3 0.03 -0.11 0.05 -0.04 1.68 1.60 1nd3B1 LYS 76 HE2 0.01 -0.03 0.03 -0.04 2.99 2.97 1nd3B1 LYS 76 HE3 0.00 0.08 0.04 -0.04 2.99 3.07 1nd3B1 GLY 77 H -1.03 0.03 0.19 -0.55 8.43 7.07 1nd3B1 GLY 77 HA2 -0.63 0.12 0.46 -0.51 4.01 3.45 1nd3B1 GLY 77 HA3 -0.18 0.18 1.04 -0.51 4.01 4.54 1nd3B1 TRP 78 H 0.21 0.61 0.42 -0.55 7.97 8.67 1nd3B1 TRP 78 HA -0.38 0.28 0.98 -0.75 4.62 4.74 1nd3B1 TRP 78 HB2 -0.09 -0.07 0.01 -0.04 3.23 3.04 1nd3B1 TRP 78 HB3 -0.84 0.07 0.07 -0.04 3.23 2.49 1nd3B1 TRP 78 HD1 -0.27 0.05 -0.01 -0.04 7.22 6.95 1nd3B1 TRP 78 HE1 -0.02 -0.00 0.01 -0.04 10.20 10.15 1nd3B1 TRP 78 HE3 -0.05 0.13 -0.04 -0.04 7.59 7.59 1nd3B1 TRP 78 HZ2 0.09 0.19 -0.00 -0.04 7.44 7.67 1nd3B1 TRP 78 HZ3 -0.46 -0.02 -0.18 -0.04 7.13 6.43 1nd3B1 TRP 78 HH2 -0.38 -0.03 -0.04 -0.04 7.19 6.69 1nd3B1 TRP 79 H -0.71 0.44 0.40 -0.55 7.97 7.55 1nd3B1 TRP 79 HA 0.10 0.32 0.84 -0.75 4.62 5.13 1nd3B1 TRP 79 HB2 0.01 0.07 0.10 -0.04 3.23 3.37 1nd3B1 TRP 79 HB3 -0.03 -0.02 0.00 -0.04 3.23 3.14 1nd3B1 TRP 79 HD1 -0.89 -0.05 -0.20 -0.04 7.22 6.03 1nd3B1 TRP 79 HE1 -0.74 0.03 -0.11 -0.04 10.20 9.34 1nd3B1 TRP 79 HE3 -0.10 -0.01 -0.65 -0.04 7.59 6.79 1nd3B1 TRP 79 HZ2 -0.20 0.00 -0.07 -0.04 7.44 7.13 1nd3B1 TRP 79 HZ3 -0.12 -0.03 -0.14 -0.04 7.13 6.81 1nd3B1 TRP 79 HH2 -0.10 0.22 0.06 -0.04 7.19 7.33 1nd3B1 TRP 80 H 0.64 0.65 0.40 -0.55 7.97 9.11 1nd3B1 TRP 80 HA 0.22 0.14 0.81 -0.75 4.62 5.04 1nd3B1 TRP 80 HB2 0.07 -0.05 0.00 -0.04 3.23 3.21 1nd3B1 TRP 80 HB3 0.05 -0.01 -0.01 -0.04 3.23 3.23 1nd3B1 TRP 80 HD1 0.01 0.05 -0.00 -0.04 7.22 7.23 1nd3B1 TRP 80 HE1 -0.03 0.37 -0.23 -0.04 10.20 10.26 1nd3B1 TRP 80 HE3 0.10 0.06 -0.22 -0.04 7.59 7.49 1nd3B1 TRP 80 HZ2 -0.12 0.15 -0.13 -0.04 7.44 7.30 1nd3B1 TRP 80 HZ3 0.04 -0.02 -0.25 -0.04 7.13 6.87 1nd3B1 TRP 80 HH2 -0.30 -0.01 -0.16 -0.04 7.19 6.68 1nd3B1 LYS 81 H 0.32 0.19 0.18 -0.55 8.42 8.57 1nd3B1 LYS 81 HA 0.14 0.25 1.16 -0.75 4.32 5.13 1nd3B1 LYS 81 HB2 0.06 -0.00 0.12 -0.04 1.87 2.00 1nd3B1 LYS 81 HB3 -0.03 0.06 0.08 -0.04 1.79 1.86 1nd3B1 LYS 81 HG2 -0.04 0.05 -0.01 -0.04 1.46 1.42 1nd3B1 LYS 81 HG3 0.18 -0.10 -0.28 -0.04 1.46 1.21 1nd3B1 LYS 81 HD2 -0.11 0.26 0.09 -0.04 1.69 1.89 1nd3B1 LYS 81 HD3 -0.17 -0.01 0.03 -0.04 1.68 1.48 1nd3B1 LYS 81 HE2 -0.98 -0.05 -0.04 -0.04 2.99 1.87 1nd3B1 LYS 81 HE3 -0.38 -0.04 0.03 -0.04 2.99 2.56 1nd3B1 LEU 82 H 0.07 0.91 0.31 -0.55 8.37 9.12 1nd3B1 LEU 82 HA 0.03 -0.03 0.84 -0.75 4.35 4.43 1nd3B1 LEU 82 HB2 -0.02 -0.00 0.01 -0.04 1.64 1.58 1nd3B1 LEU 82 HB3 -0.33 0.06 -0.06 -0.04 1.64 1.27 1nd3B1 LEU 82 HG -0.10 -0.05 -0.43 -0.04 1.64 1.01 1nd3B1 LEU 82 HD13 -0.72 0.01 -0.22 -0.04 0.93 -0.03 1nd3B1 LEU 82 HD23 -0.27 0.00 -0.16 -0.04 0.89 0.43 1nd3B1 PRO 83 HA 0.15 0.01 0.31 -0.51 4.44 4.40 1nd3B1 PRO 83 HB2 0.40 0.04 0.03 -0.04 2.28 2.70 1nd3B1 PRO 83 HB3 0.50 0.02 0.05 -0.04 2.02 2.56 1nd3B1 PRO 83 HG2 0.14 0.24 0.05 -0.04 2.03 2.41 1nd3B1 PRO 83 HG3 0.17 0.01 0.13 -0.04 2.03 2.29 1nd3B1 PRO 83 HD2 0.08 0.28 0.44 -0.04 3.68 4.44 1nd3B1 PRO 83 HD3 0.17 0.02 0.33 -0.04 3.65 4.14 1nd3B1 ASP 84 H 0.08 0.18 -0.23 -0.55 8.40 7.88 1nd3B1 ASP 84 HA 0.18 0.10 0.32 -0.75 4.63 4.48 1nd3B1 ASP 84 HB2 -0.03 0.12 0.04 -0.04 2.71 2.80 1nd3B1 ASP 84 HB3 0.03 0.06 0.04 -0.04 2.70 2.79 1nd3B1 ALA 85 H 0.12 0.69 0.03 -0.55 8.40 8.69 1nd3B1 ALA 85 HA 0.17 -0.08 0.07 -0.75 4.34 3.75 1nd3B1 ALA 85 HB3 0.12 -0.01 -0.04 -0.04 1.41 1.43 1nd3B1 LEU 86 H 0.14 0.57 -0.46 -0.55 8.37 8.08 1nd3B1 LEU 86 HA 0.03 0.16 0.88 -0.75 4.35 4.66 1nd3B1 LEU 86 HB2 0.33 0.12 0.02 -0.04 1.64 2.07 1nd3B1 LEU 86 HB3 0.06 -0.05 0.15 -0.04 1.64 1.76 1nd3B1 LEU 86 HG -0.02 -0.09 -0.18 -0.04 1.64 1.31 1nd3B1 LEU 86 HD13 -0.18 0.00 -0.07 -0.04 0.93 0.63 1nd3B1 LEU 86 HD23 -0.03 0.03 -0.13 -0.04 0.89 0.71 1nd3B1 LYS 87 H 0.19 0.61 -0.13 -0.55 8.42 8.54 1nd3B1 LYS 87 HA 0.33 0.07 0.30 -0.75 4.32 4.27 1nd3B1 LYS 87 HB2 0.62 -0.01 0.09 -0.04 1.87 2.53 1nd3B1 LYS 87 HB3 0.33 0.04 0.14 -0.04 1.79 2.27 1nd3B1 LYS 87 HG2 0.17 0.02 0.07 -0.04 1.46 1.68 1nd3B1 LYS 87 HG3 0.14 -0.04 -0.20 -0.04 1.46 1.33 1nd3B1 LYS 87 HD2 0.28 -0.02 -0.02 -0.04 1.69 1.89 1nd3B1 LYS 87 HD3 0.27 0.01 0.04 -0.04 1.68 1.96 1nd3B1 LYS 87 HE2 0.13 -0.13 -0.04 -0.04 2.99 2.90 1nd3B1 LYS 87 HE3 0.10 -0.03 -0.05 -0.04 2.99 2.97 1nd3B1 ASP 88 H 0.09 0.09 -0.53 -0.55 8.40 7.49 1nd3B1 ASP 88 HA 0.04 0.24 0.90 -0.75 4.63 5.05 1nd3B1 ASP 88 HB2 0.03 -0.00 -0.07 -0.04 2.71 2.63 1nd3B1 ASP 88 HB3 0.03 -0.01 0.07 -0.04 2.70 2.75 1nd3B1 MET 89 H 0.00 0.59 -0.15 -0.55 8.47 8.36 1nd3B1 MET 89 HA -0.13 0.15 0.97 -0.75 4.52 4.76 1nd3B1 MET 89 HB2 -0.47 0.11 0.26 -0.04 2.15 2.01 1nd3B1 MET 89 HB3 -1.47 -0.00 0.07 -0.04 2.03 0.59 1nd3B1 MET 89 HG2 -0.08 -0.12 -0.09 -0.04 2.63 2.30 1nd3B1 MET 89 HG3 -0.20 0.02 0.02 -0.04 2.56 2.36 1nd3B1 MET 89 HE3 0.02 0.03 -0.12 -0.04 2.10 2.00 1nd3B1 GLY 90 H 0.01 0.23 0.11 -0.55 8.43 8.23 1nd3B1 GLY 90 HA2 0.08 0.07 0.33 -0.51 4.01 3.98 1nd3B1 GLY 90 HA3 0.17 0.03 0.40 -0.51 4.01 4.11 1nd3B1 ILE 91 H 0.17 0.23 0.22 -0.55 8.25 8.32 1nd3B1 ILE 91 HA 0.07 0.02 0.40 -0.75 4.18 3.91 1nd3B1 ILE 91 HB 0.16 0.32 0.11 -0.04 1.89 2.44 1nd3B1 ILE 91 HG12 0.08 -0.03 0.10 -0.04 1.49 1.61 1nd3B1 ILE 91 HG13 0.07 0.01 0.04 -0.04 1.21 1.28 1nd3B1 ILE 91 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.73 1nd3B1 ILE 91 HD13 0.03 -0.00 0.01 -0.04 0.88 0.87 1nd3B1 PHE 92 H 0.34 0.22 -0.03 -0.55 8.34 8.32 1nd3B1 PHE 92 HA 0.12 -0.02 0.39 -0.75 4.62 4.36 1nd3B1 PHE 92 HB2 0.30 0.04 0.20 -0.04 3.15 3.64 1nd3B1 PHE 92 HB3 -0.02 0.16 0.16 -0.04 3.06 3.32 1nd3B1 PHE 92 HD2 0.18 0.02 -0.11 -0.04 7.28 7.34 1nd3B1 PHE 92 HE2 0.16 -0.03 -0.07 -0.04 7.38 7.40 1nd3B1 PHE 92 HZ 0.22 -0.02 -0.08 -0.04 7.32 7.41 1nd3B1 GLY 93 H 0.12 0.56 -0.24 -0.55 8.43 8.33 1nd3B1 GLY 93 HA2 0.14 0.02 0.31 -0.51 4.01 3.97 1nd3B1 GLY 93 HA3 0.13 0.02 0.06 -0.51 4.01 3.70 1nd3B1 GLU 94 H 0.07 0.39 -0.21 -0.55 8.60 8.31 1nd3B1 GLU 94 HA 0.20 0.04 0.35 -0.75 4.29 4.13 1nd3B1 GLU 94 HB2 0.04 0.06 0.11 -0.04 2.09 2.26 1nd3B1 GLU 94 HB3 0.16 -0.05 -0.01 -0.04 1.99 2.05 1nd3B1 GLU 94 HG2 0.07 0.19 -0.07 -0.04 2.34 2.49 1nd3B1 GLU 94 HG3 0.06 -0.07 -0.06 -0.04 2.34 2.24 1nd3B1 ASN 95 H -0.15 0.61 -0.17 -0.55 8.53 8.27 1nd3B1 ASN 95 HA -0.07 -0.05 0.35 -0.75 4.76 4.23 1nd3B1 ASN 95 HB2 -0.87 0.17 0.13 -0.04 2.88 2.28 1nd3B1 ASN 95 HB3 -2.50 -0.05 -0.07 -0.04 2.79 0.13 1nd3B1 ASN 95 HD21 -0.07 -0.10 -0.05 -0.04 7.03 6.77 1nd3B1 ASN 95 HD22 -0.13 0.34 -0.05 -0.04 7.74 7.85 1nd3B1 MET 96 H -0.29 0.48 -0.26 -0.55 8.47 7.86 1nd3B1 MET 96 HA -0.05 0.05 0.45 -0.75 4.52 4.21 1nd3B1 MET 96 HB2 -0.24 -0.09 0.04 -0.04 2.15 1.81 1nd3B1 MET 96 HB3 -0.15 -0.07 0.04 -0.04 2.03 1.81 1nd3B1 MET 96 HG2 -0.14 0.19 0.16 -0.04 2.63 2.80 1nd3B1 MET 96 HG3 -0.37 0.04 -0.05 -0.04 2.56 2.14 1nd3B1 MET 96 HE3 -0.08 -0.02 -0.20 -0.04 2.10 1.76 1nd3B1 PHE 97 H 0.14 0.42 -0.30 -0.55 8.34 8.05 1nd3B1 PHE 97 HA 0.01 0.19 0.97 -0.75 4.62 5.03 1nd3B1 PHE 97 HB2 -0.09 0.08 0.13 -0.04 3.15 3.23 1nd3B1 PHE 97 HB3 -0.14 -0.07 0.15 -0.04 3.06 2.96 1nd3B1 PHE 97 HD2 -0.01 0.17 0.03 -0.04 7.28 7.43 1nd3B1 PHE 97 HE2 0.05 -0.04 0.02 -0.04 7.38 7.38 1nd3B1 PHE 97 HZ 0.09 -0.05 -0.02 -0.04 7.32 7.30 1nd3B1 TYR 98 H 0.21 0.33 0.00 -0.55 8.29 8.27 1nd3B1 TYR 98 HA -0.03 0.17 0.53 -0.75 4.56 4.48 1nd3B1 TYR 98 HB2 -0.14 0.04 0.05 -0.04 3.06 2.97 1nd3B1 TYR 98 HB3 -0.30 -0.08 0.03 -0.04 2.98 2.58 1nd3B1 TYR 98 HD2 -0.04 0.32 0.02 -0.04 7.15 7.41 1nd3B1 TYR 98 HE2 -0.02 -0.05 0.01 -0.04 6.85 6.75 1nd3B1 HIS 99 H 0.17 0.26 -0.30 -0.55 8.41 7.99 1nd3B1 HIS 99 HA 0.13 0.26 0.85 -0.75 4.63 5.12 1nd3B1 HIS 99 HB2 0.14 0.12 -0.03 -0.04 3.26 3.45 1nd3B1 HIS 99 HB3 0.14 0.10 -0.08 -0.04 3.20 3.31 1nd3B1 HIS 99 HD2 0.10 -0.20 -0.50 -0.04 6.97 6.33 1nd3B1 HIS 99 HE1 -0.11 -0.04 -0.08 -0.04 7.75 7.47 1nd3B1 PHE 100 H 0.32 0.46 0.29 -0.55 8.34 8.86 1nd3B1 PHE 100 HA 0.05 0.05 0.55 -0.75 4.62 4.51 1nd3B1 PHE 100 HB2 0.05 0.02 0.15 -0.04 3.15 3.33 1nd3B1 PHE 100 HB3 0.07 -0.01 0.28 -0.04 3.06 3.35 1nd3B1 PHE 100 HD2 0.04 0.00 0.06 -0.04 7.28 7.34 1nd3B1 PHE 100 HE2 0.03 -0.03 -0.01 -0.04 7.38 7.32 1nd3B1 PHE 100 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1nd3B1 LEU 101 H 0.08 0.53 0.22 -0.55 8.37 8.65 1nd3B1 LEU 101 HA -0.28 0.29 0.89 -0.75 4.35 4.50 1nd3B1 LEU 101 HB2 -0.11 -0.08 0.02 -0.04 1.64 1.43 1nd3B1 LEU 101 HB3 -0.21 -0.01 -0.05 -0.04 1.64 1.33 1nd3B1 LEU 101 HG -0.59 -0.05 -0.17 -0.04 1.64 0.79 1nd3B1 LEU 101 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 1nd3B1 LEU 101 HD23 -0.77 0.03 -0.31 -0.04 0.89 -0.20 1nd3B1 GLY 102 H -0.13 0.63 0.46 -0.55 8.43 8.84 1nd3B1 GLY 102 HA2 -0.37 0.24 0.99 -0.51 4.01 4.35 1nd3B1 GLY 102 HA3 -0.13 0.00 0.36 -0.51 4.01 3.73 1nd3B1 ARG 103 H -0.59 0.46 0.38 -0.55 8.46 8.16 1nd3B1 ARG 103 HA -0.48 0.07 0.74 -0.75 4.34 3.92 1nd3B1 ARG 103 HB2 -0.50 0.03 -0.02 -0.04 1.90 1.36 1nd3B1 ARG 103 HB3 -0.41 -0.04 0.13 -0.04 1.80 1.44 1nd3B1 ARG 103 HG2 -0.64 -0.01 -0.10 -0.04 1.67 0.88 1nd3B1 ARG 103 HG3 -1.72 0.06 0.13 -0.04 1.67 0.10 1nd3B1 ARG 103 HD2 -0.40 0.27 0.11 -0.04 3.22 3.15 1nd3B1 ARG 103 HD3 -0.29 -0.13 0.04 -0.04 3.22 2.79 1nd3B1 SER 104 H -0.12 0.26 0.19 -0.55 8.46 8.25 1nd3B1 SER 104 HA -0.26 0.21 0.46 -0.75 4.49 4.14 1nd3B1 SER 104 HB2 -0.07 0.07 -0.11 -0.04 3.95 3.80 1nd3B1 SER 104 HB3 -0.06 -0.06 -0.16 -0.04 3.93 3.60 1nd3B1 GLY 105 H -0.35 0.56 0.27 -0.55 8.43 8.36 1nd3B1 GLY 105 HA2 -0.23 0.21 0.70 -0.51 4.01 4.18 1nd3B1 GLY 105 HA3 -0.27 0.01 0.40 -0.51 4.01 3.64 1nd3B1 TYR 106 H -0.26 0.66 0.33 -0.55 8.29 8.47 1nd3B1 TYR 106 HA -0.25 0.28 0.79 -0.75 4.56 4.63 1nd3B1 TYR 106 HB2 -0.33 -0.05 -0.15 -0.04 3.06 2.49 1nd3B1 TYR 106 HB3 -0.23 -0.04 -0.15 -0.04 2.98 2.53 1nd3B1 TYR 106 HD2 -0.26 0.01 -0.26 -0.04 7.15 6.60 1nd3B1 TYR 106 HE2 0.06 -0.00 -0.15 -0.04 6.85 6.71 1nd3B1 THR 107 H -0.13 0.46 0.18 -0.55 8.28 8.25 1nd3B1 THR 107 HA -0.17 0.21 0.93 -0.75 4.39 4.61 1nd3B1 THR 107 HB -0.32 -0.06 0.13 -0.04 4.32 4.03 1nd3B1 THR 107 HG23 0.12 -0.01 -0.23 -0.04 1.22 1.06 1nd3B1 VAL 108 H -0.11 0.89 0.28 -0.55 8.24 8.74 1nd3B1 VAL 108 HA -0.03 0.15 0.90 -0.75 4.13 4.40 1nd3B1 VAL 108 HB -0.15 -0.03 0.09 -0.04 2.12 2.00 1nd3B1 VAL 108 HG13 -0.15 -0.01 -0.24 -0.04 0.97 0.52 1nd3B1 VAL 108 HG23 -0.22 -0.00 -0.19 -0.04 0.95 0.49 1nd3B1 HIS 109 H 0.07 0.70 0.25 -0.55 8.41 8.89 1nd3B1 HIS 109 HA -0.07 0.35 1.09 -0.75 4.63 5.25 1nd3B1 HIS 109 HB2 -0.01 -0.04 -0.15 -0.04 3.26 3.02 1nd3B1 HIS 109 HB3 -0.18 -0.02 0.15 -0.04 3.20 3.11 1nd3B1 HIS 109 HD2 -0.21 -0.05 -0.19 -0.04 6.97 6.48 1nd3B1 HIS 109 HE1 -0.06 -0.05 -0.30 -0.04 7.75 7.30 1nd3B1 VAL 110 H -0.29 0.46 0.18 -0.55 8.24 8.04 1nd3B1 VAL 110 HA -0.23 0.18 0.88 -0.75 4.13 4.21 1nd3B1 VAL 110 HB -0.17 -0.08 0.03 -0.04 2.12 1.86 1nd3B1 VAL 110 HG13 -0.15 0.01 -0.26 -0.04 0.97 0.52 1nd3B1 VAL 110 HG23 -0.16 -0.00 -0.20 -0.04 0.95 0.55 1nd3B1 GLN 111 H -0.18 0.90 0.41 -0.55 8.47 9.06 1nd3B1 GLN 111 HA -0.16 0.23 1.12 -0.75 4.36 4.79 1nd3B1 GLN 111 HB2 -0.08 -0.06 0.12 -0.04 2.15 2.09 1nd3B1 GLN 111 HB3 -0.05 0.00 0.03 -0.04 2.02 1.96 1nd3B1 GLN 111 HG2 0.04 0.01 -0.12 -0.04 2.40 2.29 1nd3B1 GLN 111 HG3 -0.22 -0.07 -0.53 -0.04 2.39 1.53 1nd3B1 GLN 111 HE21 -0.07 -0.08 -0.20 -0.04 6.97 6.57 1nd3B1 GLN 111 HE22 -0.05 0.32 -0.03 -0.04 7.69 7.88 1nd3B1 CYS 112 H -0.04 0.74 0.18 -0.55 8.50 8.83 1nd3B1 CYS 112 HA 0.01 0.12 0.58 -0.75 4.58 4.55 1nd3B1 CYS 112 HB2 0.01 0.04 -0.08 -0.04 2.97 2.89 1nd3B1 CYS 112 HB3 0.07 -0.09 -0.11 -0.04 2.97 2.80 1nd3B1 ASN 113 H 0.01 0.20 0.17 -0.55 8.53 8.36 1nd3B1 ASN 113 HA 0.01 0.20 1.01 -0.75 4.76 5.23 1nd3B1 ASN 113 HB2 -0.01 0.02 0.04 -0.04 2.88 2.89 1nd3B1 ASN 113 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.74 1nd3B1 ASN 113 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 1nd3B1 ASN 113 HD22 -0.03 0.09 -0.13 -0.04 7.74 7.63 1nd3B1 ALA 114 H -0.04 0.13 -0.02 -0.55 8.40 7.92 1nd3B1 ALA 114 HA -0.28 0.20 0.71 -0.75 4.34 4.22 1nd3B1 ALA 114 HB3 -0.39 0.03 0.02 -0.04 1.41 1.03 1nd3B1 SER 115 H -0.07 0.30 0.21 -0.55 8.46 8.35 1nd3B1 SER 115 HA 0.06 0.19 0.60 -0.75 4.49 4.59 1nd3B1 SER 115 HB2 0.17 0.02 0.14 -0.04 3.95 4.25 1nd3B1 SER 115 HB3 0.08 0.13 -0.28 -0.04 3.93 3.82 1nd3B1 LYS 116 H 0.20 0.19 0.14 -0.55 8.42 8.40 1nd3B1 LYS 116 HA 0.02 0.23 0.52 -0.75 4.32 4.33 1nd3B1 LYS 116 HB2 0.14 -0.04 0.11 -0.04 1.87 2.05 1nd3B1 LYS 116 HB3 -0.12 0.04 0.20 -0.04 1.79 1.87 1nd3B1 LYS 116 HG2 0.01 0.11 0.04 -0.04 1.46 1.59 1nd3B1 LYS 116 HG3 0.07 -0.06 0.06 -0.04 1.46 1.49 1nd3B1 LYS 116 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 1nd3B1 LYS 116 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 1nd3B1 LYS 116 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1nd3B1 LYS 116 HE3 0.01 0.08 0.03 -0.04 2.99 3.06 1nd3B1 PHE 117 H 0.38 -0.07 -0.72 -0.55 8.34 7.37 1nd3B1 PHE 117 HA 0.01 0.25 0.85 -0.75 4.62 4.98 1nd3B1 PHE 117 HB2 0.03 -0.04 -0.02 -0.04 3.15 3.08 1nd3B1 PHE 117 HB3 -0.04 -0.04 0.15 -0.04 3.06 3.08 1nd3B1 PHE 117 HD2 0.01 -0.10 -0.09 -0.04 7.28 7.06 1nd3B1 PHE 117 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 1nd3B1 PHE 117 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 1nd3B1 HIS 118 H 0.21 0.43 -0.07 -0.55 8.41 8.43 1nd3B1 HIS 118 HA -0.00 0.26 1.00 -0.75 4.63 5.13 1nd3B1 HIS 118 HB2 0.00 -0.07 0.17 -0.04 3.26 3.32 1nd3B1 HIS 118 HB3 -0.07 0.07 0.01 -0.04 3.20 3.17 1nd3B1 HIS 118 HD2 -0.13 0.05 -0.10 -0.04 6.97 6.74 1nd3B1 HIS 118 HE1 -0.00 0.01 -0.11 -0.04 7.75 7.60 1nd3B1 GLN 119 H -0.00 0.56 0.38 -0.55 8.47 8.86 1nd3B1 GLN 119 HA 0.04 0.08 0.71 -0.75 4.36 4.44 1nd3B1 GLN 119 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 1nd3B1 GLN 119 HB3 0.00 0.07 -0.13 -0.04 2.02 1.92 1nd3B1 GLN 119 HG2 -0.03 0.08 0.01 -0.04 2.40 2.42 1nd3B1 GLN 119 HG3 -0.00 0.06 -0.08 -0.04 2.39 2.32 1nd3B1 GLN 119 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.84 1nd3B1 GLN 119 HE22 -0.00 0.03 -0.08 -0.04 7.69 7.60 1nd3B1 GLY 120 H 0.10 0.16 0.18 -0.55 8.43 8.32 1nd3B1 GLY 120 HA2 0.19 0.25 0.15 -0.51 4.01 4.09 1nd3B1 GLY 120 HA3 0.12 0.09 0.46 -0.51 4.01 4.17 1nd3B1 THR 121 H 0.45 0.57 0.24 -0.55 8.28 9.00 1nd3B1 THR 121 HA 0.28 0.37 1.08 -0.75 4.39 5.37 1nd3B1 THR 121 HB 0.16 -0.10 0.05 -0.04 4.32 4.39 1nd3B1 THR 121 HG23 0.13 0.01 -0.19 -0.04 1.22 1.12 1nd3B1 LEU 122 H 0.19 0.59 0.27 -0.55 8.37 8.86 1nd3B1 LEU 122 HA 0.01 0.19 0.94 -0.75 4.35 4.73 1nd3B1 LEU 122 HB2 -0.04 -0.05 0.02 -0.04 1.64 1.53 1nd3B1 LEU 122 HB3 -0.10 0.04 -0.20 -0.04 1.64 1.35 1nd3B1 LEU 122 HG -0.61 -0.01 -0.23 -0.04 1.64 0.75 1nd3B1 LEU 122 HD13 -0.34 0.01 -0.19 -0.04 0.93 0.38 1nd3B1 LEU 122 HD23 -1.15 0.01 -0.23 -0.04 0.89 -0.52 1nd3B1 LEU 123 H 0.08 0.69 0.30 -0.55 8.37 8.89 1nd3B1 LEU 123 HA -0.26 0.15 0.88 -0.75 4.35 4.36 1nd3B1 LEU 123 HB2 0.10 -0.04 0.04 -0.04 1.64 1.70 1nd3B1 LEU 123 HB3 0.04 -0.00 0.23 -0.04 1.64 1.86 1nd3B1 LEU 123 HG -0.10 0.01 -0.27 -0.04 1.64 1.23 1nd3B1 LEU 123 HD13 -0.71 0.04 -0.10 -0.04 0.93 0.12 1nd3B1 LEU 123 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.72 1nd3B1 VAL 124 H -0.14 0.75 0.30 -0.55 8.24 8.60 1nd3B1 VAL 124 HA 0.02 0.24 0.97 -0.75 4.13 4.60 1nd3B1 VAL 124 HB -0.06 -0.04 0.02 -0.04 2.12 2.00 1nd3B1 VAL 124 HG13 -0.05 -0.01 -0.25 -0.04 0.97 0.62 1nd3B1 VAL 124 HG23 -0.03 -0.01 -0.30 -0.04 0.95 0.56 1nd3B1 VAL 125 H 0.04 0.69 0.33 -0.55 8.24 8.75 1nd3B1 VAL 125 HA 0.03 0.30 1.18 -0.75 4.13 4.88 1nd3B1 VAL 125 HB 0.02 -0.08 -0.02 -0.04 2.12 2.01 1nd3B1 VAL 125 HG13 0.12 0.04 -0.22 -0.04 0.97 0.87 1nd3B1 VAL 125 HG23 -0.02 0.01 -0.34 -0.04 0.95 0.55 1nd3B1 MET 126 H 0.02 0.72 0.22 -0.55 8.47 8.88 1nd3B1 MET 126 HA 0.02 0.20 0.93 -0.75 4.52 4.92 1nd3B1 MET 126 HB2 -0.19 0.06 0.15 -0.04 2.15 2.13 1nd3B1 MET 126 HB3 -0.35 -0.02 -0.04 -0.04 2.03 1.58 1nd3B1 MET 126 HG2 -0.17 -0.03 -0.26 -0.04 2.63 2.13 1nd3B1 MET 126 HG3 -0.40 -0.05 -0.14 -0.04 2.56 1.93 1nd3B1 MET 126 HE3 -0.59 -0.01 -0.18 -0.04 2.10 1.28 1nd3B1 ILE 127 H 0.03 0.60 0.28 -0.55 8.25 8.61 1nd3B1 ILE 127 HA -0.58 0.26 0.99 -0.75 4.18 4.10 1nd3B1 ILE 127 HB -0.41 -0.08 0.07 -0.04 1.89 1.43 1nd3B1 ILE 127 HG12 -0.61 0.06 -0.16 -0.04 1.49 0.74 1nd3B1 ILE 127 HG13 -0.24 -0.05 -0.27 -0.04 1.21 0.61 1nd3B1 ILE 127 HG23 -0.98 0.04 -0.21 -0.04 0.93 -0.25 1nd3B1 ILE 127 HD13 -0.56 -0.01 -0.10 -0.04 0.88 0.17 1nd3B1 PRO 128 HA -0.72 0.30 0.80 -0.51 4.44 4.30 1nd3B1 PRO 128 HB2 -0.49 0.02 0.02 -0.04 2.28 1.79 1nd3B1 PRO 128 HB3 -1.19 0.00 0.07 -0.04 2.02 0.87 1nd3B1 PRO 128 HG2 -0.12 0.03 0.10 -0.04 2.03 2.00 1nd3B1 PRO 128 HG3 0.06 0.02 0.08 -0.04 2.03 2.15 1nd3B1 PRO 128 HD2 -0.85 0.08 0.26 -0.04 3.68 3.12 1nd3B1 PRO 128 HD3 0.06 0.20 0.20 -0.04 3.65 4.07 1nd3B1 GLU 129 H -0.32 0.56 0.31 -0.55 8.60 8.60 1nd3B1 GLU 129 HA -0.07 0.08 0.34 -0.75 4.29 3.88 1nd3B1 GLU 129 HB2 -0.09 0.12 0.05 -0.04 2.09 2.13 1nd3B1 GLU 129 HB3 -0.04 -0.05 0.16 -0.04 1.99 2.01 1nd3B1 GLU 129 HG2 -0.18 -0.02 -0.12 -0.04 2.34 1.98 1nd3B1 GLU 129 HG3 -0.08 -0.04 -0.02 -0.04 2.34 2.16 1nd3B1 HIS 130 H -0.04 0.16 -0.27 -0.55 8.41 7.71 1nd3B1 HIS 130 HA -0.14 0.15 0.48 -0.75 4.63 4.36 1nd3B1 HIS 130 HB2 -0.19 0.03 -0.10 -0.04 3.26 2.96 1nd3B1 HIS 130 HB3 -0.21 -0.05 0.08 -0.04 3.20 2.98 1nd3B1 HIS 130 HD2 -0.09 0.05 -0.16 -0.04 6.97 6.72 1nd3B1 HIS 130 HE1 0.00 -0.08 -0.15 -0.04 7.75 7.48 1nd3B1 GLN 131 H -0.02 0.39 0.03 -0.55 8.47 8.32 1nd3B1 GLN 131 HA -0.12 0.00 0.50 -0.75 4.36 3.98 1nd3B1 GLN 131 HB2 -0.04 0.01 0.06 -0.04 2.15 2.13 1nd3B1 GLN 131 HB3 -0.05 0.00 0.17 -0.04 2.02 2.11 1nd3B1 GLN 131 HG2 -0.06 0.13 -0.10 -0.04 2.40 2.33 1nd3B1 GLN 131 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.28 1nd3B1 GLN 131 HE21 -0.02 -0.05 -0.00 -0.04 6.97 6.85 1nd3B1 GLN 131 HE22 -0.03 0.05 -0.02 -0.04 7.69 7.64 1nd3B1 LEU 132 H -0.26 0.10 0.19 -0.55 8.37 7.86 1nd3B1 LEU 132 HA -0.29 0.19 0.42 -0.75 4.35 3.91 1nd3B1 LEU 132 HB2 -0.20 -0.09 0.06 -0.04 1.64 1.37 1nd3B1 LEU 132 HB3 -0.22 0.01 0.16 -0.04 1.64 1.55 1nd3B1 LEU 132 HG -0.52 0.05 0.09 -0.04 1.64 1.22 1nd3B1 LEU 132 HD13 -0.73 -0.02 -0.03 -0.04 0.93 0.12 1nd3B1 LEU 132 HD23 -1.00 -0.01 -0.15 -0.04 0.89 -0.32 1nd3B1 ALA 133 H -0.09 0.50 0.38 -0.55 8.40 8.65 1nd3B1 ALA 133 HA -0.05 0.18 0.92 -0.75 4.34 4.64 1nd3B1 ALA 133 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.32 1nd3B1 THR 134 H -0.03 0.26 0.19 -0.55 8.28 8.15 1nd3B1 THR 134 HA -0.03 0.14 0.80 -0.75 4.39 4.55 1nd3B1 THR 134 HB -0.03 0.07 -0.02 -0.04 4.32 4.30 1nd3B1 THR 134 HG23 -0.03 0.00 -0.33 -0.04 1.22 0.82 1nd3B1 VAL 135 H -0.01 0.29 0.04 -0.55 8.24 8.01 1nd3B1 VAL 135 HA -0.01 0.18 1.04 -0.75 4.13 4.58 1nd3B1 VAL 135 HB 0.01 0.05 0.03 -0.04 2.12 2.17 1nd3B1 VAL 135 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 1nd3B1 VAL 135 HG23 -0.00 -0.01 -0.18 -0.04 0.95 0.72 1nd3B1 ASN 136 H -0.01 0.15 0.13 -0.55 8.53 8.26 1nd3B1 ASN 136 HA -0.00 -0.02 0.34 -0.75 4.76 4.33 1nd3B1 ASN 136 HB2 0.01 0.17 -0.09 -0.04 2.88 2.93 1nd3B1 ASN 136 HB3 0.00 0.00 0.21 -0.04 2.79 2.97 1nd3B1 ASN 136 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.97 1nd3B1 ASN 136 HD22 0.02 0.05 -0.10 -0.04 7.74 7.67 1nd3B1 LYS 137 H -0.01 0.12 -0.28 -0.55 8.42 7.69 1nd3B1 LYS 137 HA -0.00 0.19 0.79 -0.75 4.32 4.54 1nd3B1 LYS 137 HB2 -0.01 0.03 -0.16 -0.04 1.87 1.69 1nd3B1 LYS 137 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.79 1nd3B1 LYS 137 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1nd3B1 LYS 137 HG3 -0.01 0.28 -0.49 -0.04 1.46 1.20 1nd3B1 LYS 137 HD2 -0.03 -0.07 -0.04 -0.04 1.69 1.51 1nd3B1 LYS 137 HD3 -0.03 0.07 0.07 -0.04 1.68 1.75 1nd3B1 LYS 137 HE2 -0.02 -0.10 -0.03 -0.04 2.99 2.80 1nd3B1 LYS 137 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1nd3B1 GLY 138 H -0.00 0.02 -0.05 -0.55 8.43 7.85 1nd3B1 GLY 138 HA2 -0.00 0.03 0.29 -0.51 4.01 3.83 1nd3B1 GLY 138 HA3 -0.00 0.04 0.39 -0.51 4.01 3.93 1nd3B1 ASN 139 H -0.00 0.11 0.13 -0.55 8.53 8.22 1nd3B1 ASN 139 HA -0.01 0.20 0.58 -0.75 4.76 4.77 1nd3B1 ASN 139 HB2 -0.00 0.03 0.16 -0.04 2.88 3.03 1nd3B1 ASN 139 HB3 -0.00 -0.03 0.07 -0.04 2.79 2.79 1nd3B1 ASN 139 HD21 0.00 -0.00 -0.00 -0.04 7.03 6.98 1nd3B1 ASN 139 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 1nd3B1 VAL 140 H -0.00 0.33 -0.49 -0.55 8.24 7.53 1nd3B1 VAL 140 HA 0.01 0.01 0.56 -0.75 4.13 3.95 1nd3B1 VAL 140 HB -0.00 0.14 0.05 -0.04 2.12 2.27 1nd3B1 VAL 140 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 1nd3B1 VAL 140 HG23 0.01 -0.04 -0.01 -0.04 0.95 0.86 1nd3B1 ASN 141 H 0.02 0.08 0.12 -0.55 8.53 8.19 1nd3B1 ASN 141 HA -0.00 0.18 0.76 -0.75 4.76 4.95 1nd3B1 ASN 141 HB2 0.02 -0.03 0.01 -0.04 2.88 2.83 1nd3B1 ASN 141 HB3 0.01 0.03 0.05 -0.04 2.79 2.83 1nd3B1 ASN 141 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.96 1nd3B1 ASN 141 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 1nd3B1 ALA 142 H -0.00 0.14 -0.02 -0.55 8.40 7.97 1nd3B1 ALA 142 HA 0.02 0.22 0.25 -0.75 4.34 4.07 1nd3B1 ALA 142 HB3 0.02 0.00 -0.05 -0.04 1.41 1.34 1nd3B1 GLY 143 H 0.22 0.49 0.27 -0.55 8.43 8.87 1nd3B1 GLY 143 HA2 0.18 0.11 0.52 -0.51 4.01 4.30 1nd3B1 GLY 143 HA3 0.33 -0.06 0.34 -0.51 4.01 4.11 1nd3B1 TYR 144 H 0.24 0.15 0.16 -0.55 8.29 8.29 1nd3B1 TYR 144 HA 0.15 0.15 0.31 -0.75 4.56 4.41 1nd3B1 TYR 144 HB2 0.00 0.04 0.15 -0.04 3.06 3.21 1nd3B1 TYR 144 HB3 -0.02 -0.09 0.12 -0.04 2.98 2.95 1nd3B1 TYR 144 HD2 -0.08 -0.01 -0.14 -0.04 7.15 6.88 1nd3B1 TYR 144 HE2 -0.19 0.04 -0.02 -0.04 6.85 6.64 1nd3B1 LYS 145 H 0.10 0.05 -0.15 -0.55 8.42 7.87 1nd3B1 LYS 145 HA 0.05 0.16 0.34 -0.75 4.32 4.11 1nd3B1 LYS 145 HB2 -0.11 0.08 0.04 -0.04 1.87 1.84 1nd3B1 LYS 145 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 1nd3B1 LYS 145 HG2 -0.34 -0.09 -0.05 -0.04 1.46 0.94 1nd3B1 LYS 145 HG3 -0.97 0.07 -0.31 -0.04 1.46 0.21 1nd3B1 LYS 145 HD2 -0.25 0.05 -0.07 -0.04 1.69 1.38 1nd3B1 LYS 145 HD3 -0.15 0.00 -0.03 -0.04 1.68 1.46 1nd3B1 LYS 145 HE2 -0.18 -0.04 -0.04 -0.04 2.99 2.68 1nd3B1 LYS 145 HE3 -0.91 -0.00 -0.10 -0.04 2.99 1.94 1nd3B1 TYR 146 H 0.04 0.27 -0.45 -0.55 8.29 7.60 1nd3B1 TYR 146 HA 0.05 0.10 0.53 -0.75 4.56 4.49 1nd3B1 TYR 146 HB2 0.08 0.16 0.06 -0.04 3.06 3.31 1nd3B1 TYR 146 HB3 0.09 -0.00 0.05 -0.04 2.98 3.08 1nd3B1 TYR 146 HD2 0.04 0.01 -0.00 -0.04 7.15 7.15 1nd3B1 TYR 146 HE2 0.03 -0.03 -0.08 -0.04 6.85 6.73 1nd3B1 THR 147 H 0.17 0.35 -0.22 -0.55 8.28 8.04 1nd3B1 THR 147 HA 0.33 0.16 0.76 -0.75 4.39 4.89 1nd3B1 THR 147 HB -0.11 -0.03 0.13 -0.04 4.32 4.26 1nd3B1 THR 147 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 1nd3B1 HIS 148 H 0.11 0.21 -0.70 -0.55 8.41 7.49 1nd3B1 HIS 148 HA 0.02 0.06 0.71 -0.75 4.63 4.67 1nd3B1 HIS 148 HB2 -0.21 0.03 0.06 -0.04 3.26 3.10 1nd3B1 HIS 148 HB3 -0.03 -0.07 0.12 -0.04 3.20 3.18 1nd3B1 HIS 148 HD2 -0.01 -0.05 -0.01 -0.04 6.97 6.85 1nd3B1 HIS 148 HE1 -0.33 -0.04 -0.11 -0.04 7.75 7.23 1nd3B1 PRO 149 HA -0.00 0.12 0.44 -0.51 4.44 4.48 1nd3B1 PRO 149 HB2 -0.14 -0.05 -0.09 -0.04 2.28 1.96 1nd3B1 PRO 149 HB3 -0.17 0.11 0.01 -0.04 2.02 1.93 1nd3B1 PRO 149 HG2 -0.30 -0.02 -0.13 -0.04 2.03 1.54 1nd3B1 PRO 149 HG3 -0.06 0.25 -0.09 -0.04 2.03 2.09 1nd3B1 PRO 149 HD2 0.11 -0.01 -0.03 -0.04 3.68 3.70 1nd3B1 PRO 149 HD3 0.14 0.09 -0.85 -0.04 3.65 2.99 1nd3B1 GLY 150 H 0.11 0.04 -0.36 -0.55 8.43 7.67 1nd3B1 GLY 150 HA2 0.14 0.16 0.16 -0.51 4.01 3.95 1nd3B1 GLY 150 HA3 0.10 0.11 0.54 -0.51 4.01 4.25 1nd3B1 GLU 151 H 0.11 0.16 0.20 -0.55 8.60 8.52 1nd3B1 GLU 151 HA 0.23 0.07 0.46 -0.75 4.29 4.29 1nd3B1 GLU 151 HB2 0.09 -0.13 0.18 -0.04 2.09 2.19 1nd3B1 GLU 151 HB3 0.07 0.16 0.21 -0.04 1.99 2.39 1nd3B1 GLU 151 HG2 0.07 -0.04 0.17 -0.04 2.34 2.50 1nd3B1 GLU 151 HG3 0.08 0.03 -0.02 -0.04 2.34 2.39 1nd3B1 ALA 152 H 0.10 0.17 -0.38 -0.55 8.40 7.74 1nd3B1 ALA 152 HA 0.13 0.04 0.50 -0.75 4.34 4.26 1nd3B1 ALA 152 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1nd3B1 GLY 153 H 0.05 0.34 -0.41 -0.55 8.43 7.86 1nd3B1 GLY 153 HA2 -0.50 -0.04 0.36 -0.51 4.01 3.33 1nd3B1 GLY 153 HA3 -1.44 0.03 0.35 -0.51 4.01 2.44 1nd3B1 ARG 154 H -1.16 0.43 0.36 -0.55 8.46 7.53 1nd3B1 ARG 154 HA -0.58 0.13 0.90 -0.75 4.34 4.04 1nd3B1 ARG 154 HB2 -1.30 0.10 -0.05 -0.04 1.90 0.61 1nd3B1 ARG 154 HB3 -2.81 0.01 0.12 -0.04 1.80 -0.92 1nd3B1 ARG 154 HG2 -1.00 0.04 -0.10 -0.04 1.67 0.57 1nd3B1 ARG 154 HG3 -0.95 -0.10 -0.44 -0.04 1.67 0.14 1nd3B1 ARG 154 HD2 -0.37 0.02 -0.11 -0.04 3.22 2.72 1nd3B1 ARG 154 HD3 -0.39 0.06 0.03 -0.04 3.22 2.88 1nd3B1 GLU 155 H -0.31 0.17 0.12 -0.55 8.60 8.04 1nd3B1 GLU 155 HA -0.34 0.21 0.96 -0.75 4.29 4.37 1nd3B1 GLU 155 HB2 -0.11 -0.08 0.18 -0.04 2.09 2.04 1nd3B1 GLU 155 HB3 -0.12 0.06 0.03 -0.04 1.99 1.93 1nd3B1 GLU 155 HG2 0.38 0.03 0.03 -0.04 2.34 2.74 1nd3B1 GLU 155 HG3 -0.00 0.05 -0.05 -0.04 2.34 2.30 1nd3B1 VAL 156 H -0.46 0.48 0.14 -0.55 8.24 7.85 1nd3B1 VAL 156 HA -0.15 -0.04 0.36 -0.75 4.13 3.54 1nd3B1 VAL 156 HB -0.19 -0.04 -0.13 -0.04 2.12 1.72 1nd3B1 VAL 156 HG13 0.15 -0.02 -0.08 -0.04 0.97 0.98 1nd3B1 VAL 156 HG23 -0.01 0.03 -0.23 -0.04 0.95 0.70 1nd3B1 GLY 157 H -0.04 0.06 0.23 -0.55 8.43 8.13 1nd3B1 GLY 157 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.83 1nd3B1 GLY 157 HA3 -0.04 0.11 0.58 -0.51 4.01 4.15 1nd3B1 THR 158 H -0.06 -0.05 0.12 -0.55 8.28 7.74 1nd3B1 THR 158 HA -0.02 0.23 1.02 -0.75 4.39 4.86 1nd3B1 THR 158 HB -0.03 -0.04 -0.00 -0.04 4.32 4.21 1nd3B1 THR 158 HG23 -0.05 0.02 -0.31 -0.04 1.22 0.85 1nd3B1 GLN 159 H -0.05 0.03 0.15 -0.55 8.47 8.06 1nd3B1 GLN 159 HA -0.01 0.04 0.32 -0.75 4.36 3.95 1nd3B1 GLN 159 HB2 0.01 0.02 0.07 -0.04 2.15 2.20 1nd3B1 GLN 159 HB3 -0.04 0.02 0.13 -0.04 2.02 2.09 1nd3B1 GLN 159 HG2 -0.02 -0.01 -0.50 -0.04 2.40 1.82 1nd3B1 GLN 159 HG3 -0.03 0.07 -0.11 -0.04 2.39 2.28 1nd3B1 GLN 159 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.87 1nd3B1 GLN 159 HE22 -0.04 0.08 0.06 -0.04 7.69 7.75 1nd3B1 VAL 160 H 0.02 0.13 0.12 -0.55 8.24 7.96 1nd3B1 VAL 160 HA 0.00 0.16 0.76 -0.75 4.13 4.31 1nd3B1 VAL 160 HB 0.03 -0.04 0.17 -0.04 2.12 2.24 1nd3B1 VAL 160 HG13 0.01 0.01 -0.12 -0.04 0.97 0.84 1nd3B1 VAL 160 HG23 0.01 0.01 0.00 -0.04 0.95 0.94 1nd3B1 GLU 161 H -0.00 0.21 0.09 -0.55 8.60 8.35 1nd3B1 GLU 161 HA -0.04 0.00 0.28 -0.75 4.29 3.78 1nd3B1 GLU 161 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.17 1nd3B1 GLU 161 HB3 -0.02 0.06 0.02 -0.04 1.99 2.01 1nd3B1 GLU 161 HG2 -0.01 0.05 0.08 -0.04 2.34 2.42 1nd3B1 GLU 161 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.31 1nd3B1 ASN 162 H -0.06 0.10 0.23 -0.55 8.53 8.26 1nd3B1 ASN 162 HA 0.01 0.15 0.73 -0.75 4.76 4.89 1nd3B1 ASN 162 HB2 0.05 -0.15 -0.01 -0.04 2.88 2.72 1nd3B1 ASN 162 HB3 0.08 0.02 0.12 -0.04 2.79 2.97 1nd3B1 ASN 162 HD21 0.15 -0.01 0.06 -0.04 7.03 7.19 1nd3B1 ASN 162 HD22 0.10 -0.04 0.01 -0.04 7.74 7.76 1nd3B1 GLU 163 H 0.01 0.11 0.13 -0.55 8.60 8.30 1nd3B1 GLU 163 HA -0.03 0.20 0.35 -0.75 4.29 4.05 1nd3B1 GLU 163 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 1nd3B1 GLU 163 HB3 0.01 -0.06 0.12 -0.04 1.99 2.02 1nd3B1 GLU 163 HG2 -0.00 0.02 -0.32 -0.04 2.34 2.00 1nd3B1 GLU 163 HG3 -0.01 0.06 0.02 -0.04 2.34 2.36 1nd3B1 LYS 164 H -0.00 0.03 -0.08 -0.55 8.42 7.80 1nd3B1 LYS 164 HA -0.03 0.27 0.35 -0.75 4.32 4.16 1nd3B1 LYS 164 HB2 0.27 -0.06 0.05 -0.04 1.87 2.10 1nd3B1 LYS 164 HB3 0.13 0.02 0.20 -0.04 1.79 2.10 1nd3B1 LYS 164 HG2 0.06 -0.11 0.00 -0.04 1.46 1.37 1nd3B1 LYS 164 HG3 0.13 -0.03 0.03 -0.04 1.46 1.55 1nd3B1 LYS 164 HD2 0.04 0.15 -0.09 -0.04 1.69 1.75 1nd3B1 LYS 164 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 1nd3B1 LYS 164 HE2 0.09 -0.09 0.01 -0.04 2.99 2.96 1nd3B1 LYS 164 HE3 0.11 -0.02 -0.04 -0.04 2.99 3.00 1nd3B1 GLN 165 H -0.27 0.25 -0.95 -0.55 8.47 6.96 1nd3B1 GLN 165 HA -0.86 0.03 0.41 -0.75 4.36 3.18 1nd3B1 GLN 165 HB2 -0.33 -0.15 0.02 -0.04 2.15 1.65 1nd3B1 GLN 165 HB3 -0.17 0.08 0.02 -0.04 2.02 1.91 1nd3B1 GLN 165 HG2 -0.10 -0.07 -0.13 -0.04 2.40 2.05 1nd3B1 GLN 165 HG3 -0.14 0.21 -0.12 -0.04 2.39 2.31 1nd3B1 GLN 165 HE21 0.06 -0.02 -0.07 -0.04 6.97 6.90 1nd3B1 GLN 165 HE22 -0.05 -0.03 -0.40 -0.04 7.69 7.17 1nd3B1 PRO 166 HA -0.04 0.13 0.53 -0.51 4.44 4.55 1nd3B1 PRO 166 HB2 -0.01 0.09 0.07 -0.04 2.28 2.40 1nd3B1 PRO 166 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 1nd3B1 PRO 166 HG2 0.14 0.03 -0.04 -0.04 2.03 2.12 1nd3B1 PRO 166 HG3 0.23 0.07 -0.05 -0.04 2.03 2.24 1nd3B1 PRO 166 HD2 -0.12 0.00 0.18 -0.04 3.68 3.70 1nd3B1 PRO 166 HD3 -0.04 0.13 0.19 -0.04 3.65 3.89 1nd3B1 SER 167 H 0.00 0.86 0.37 -0.55 8.46 9.15 1nd3B1 SER 167 HA 0.05 -0.03 0.37 -0.75 4.49 4.12 1nd3B1 SER 167 HB2 0.01 0.00 -0.17 -0.04 3.95 3.76 1nd3B1 SER 167 HB3 0.07 0.19 0.09 -0.04 3.93 4.24 1nd3B1 ASP 168 H 0.12 0.10 0.11 -0.55 8.40 8.18 1nd3B1 ASP 168 HA 0.34 0.26 0.77 -0.75 4.63 5.26 1nd3B1 ASP 168 HB2 0.08 0.10 0.02 -0.04 2.71 2.86 1nd3B1 ASP 168 HB3 0.11 -0.02 0.14 -0.04 2.70 2.88 1nd3B1 ASP 169 H 0.17 0.11 -0.16 -0.55 8.40 7.98 1nd3B1 ASP 169 HA 0.16 0.19 0.69 -0.75 4.63 4.92 1nd3B1 ASP 169 HB2 -0.18 -0.03 0.11 -0.04 2.71 2.57 1nd3B1 ASP 169 HB3 -0.23 -0.04 0.01 -0.04 2.70 2.39 1nd3B1 ASN 170 H 0.07 0.34 0.14 -0.55 8.53 8.54 1nd3B1 ASN 170 HA -1.10 0.10 0.31 -0.75 4.76 3.31 1nd3B1 ASN 170 HB2 -0.04 0.02 0.06 -0.04 2.88 2.88 1nd3B1 ASN 170 HB3 0.10 0.13 0.09 -0.04 2.79 3.06 1nd3B1 ASN 170 HD21 0.04 -0.02 0.10 -0.04 7.03 7.11 1nd3B1 ASN 170 HD22 0.03 0.58 0.23 -0.04 7.74 8.54 1nd3B1 TRP 171 H 0.37 0.11 -0.15 -0.55 7.97 7.76 1nd3B1 TRP 171 HA -0.09 0.12 0.48 -0.75 4.62 4.37 1nd3B1 TRP 171 HB2 -0.04 0.00 0.13 -0.04 3.23 3.28 1nd3B1 TRP 171 HB3 -0.05 0.07 0.10 -0.04 3.23 3.30 1nd3B1 TRP 171 HD1 -0.06 -0.08 0.00 -0.04 7.22 7.05 1nd3B1 TRP 171 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.12 1nd3B1 TRP 171 HE3 -0.03 -0.04 -0.04 -0.04 7.59 7.44 1nd3B1 TRP 171 HZ2 -0.02 0.01 -0.05 -0.04 7.44 7.35 1nd3B1 TRP 171 HZ3 -0.02 0.01 -0.05 -0.04 7.13 7.03 1nd3B1 TRP 171 HH2 -0.01 0.02 -0.05 -0.04 7.19 7.11 1nd3B1 LEU 172 H -0.61 0.24 -0.57 -0.55 8.37 6.88 1nd3B1 LEU 172 HA -0.50 0.35 0.86 -0.75 4.35 4.30 1nd3B1 LEU 172 HB2 -0.72 -0.02 0.03 -0.04 1.64 0.88 1nd3B1 LEU 172 HB3 -0.48 -0.17 0.17 -0.04 1.64 1.12 1nd3B1 LEU 172 HG -2.80 -0.05 -0.26 -0.04 1.64 -1.51 1nd3B1 LEU 172 HD13 -0.62 0.00 -0.06 -0.04 0.93 0.22 1nd3B1 LEU 172 HD23 -0.66 0.04 -0.20 -0.04 0.89 0.03 1nd3B1 ASN 173 H -0.37 0.38 -0.29 -0.55 8.53 7.70 1nd3B1 ASN 173 HA -0.37 0.11 0.25 -0.75 4.76 4.00 1nd3B1 ASN 173 HB2 -0.06 0.01 -0.30 -0.04 2.88 2.49 1nd3B1 ASN 173 HB3 0.03 0.05 0.05 -0.04 2.79 2.88 1nd3B1 ASN 173 HD21 -0.02 0.08 -0.64 -0.04 7.03 6.40 1nd3B1 ASN 173 HD22 -0.02 -0.05 -0.51 -0.04 7.74 7.13 1nd3B1 PHE 174 H -0.52 0.24 -0.53 -0.55 8.34 6.97 1nd3B1 PHE 174 HA -0.08 -0.16 0.12 -0.75 4.62 3.75 1nd3B1 PHE 174 HB2 -0.20 0.23 -0.04 -0.04 3.15 3.10 1nd3B1 PHE 174 HB3 -0.14 0.06 0.07 -0.04 3.06 3.00 1nd3B1 PHE 174 HD2 0.07 0.03 -0.44 -0.04 7.28 6.89 1nd3B1 PHE 174 HE2 0.13 0.01 -0.32 -0.04 7.38 7.15 1nd3B1 PHE 174 HZ 0.12 0.04 -0.18 -0.04 7.32 7.27 1nd3B1 ASP 175 H -0.08 0.36 -0.44 -0.55 8.40 7.68 1nd3B1 ASP 175 HA -0.06 0.06 0.71 -0.75 4.63 4.59 1nd3B1 ASP 175 HB2 -0.01 0.09 0.11 -0.04 2.71 2.85 1nd3B1 ASP 175 HB3 -0.02 0.08 -0.31 -0.04 2.70 2.40 1nd3B1 GLY 176 H -0.16 0.18 0.14 -0.55 8.43 8.04 1nd3B1 GLY 176 HA2 -0.18 -0.08 0.30 -0.51 4.01 3.54 1nd3B1 GLY 176 HA3 -0.09 0.16 0.60 -0.51 4.01 4.17 1nd3B1 THR 177 H -0.13 0.32 -0.09 -0.55 8.28 7.83 1nd3B1 THR 177 HA -0.09 0.17 0.80 -0.75 4.39 4.52 1nd3B1 THR 177 HB -0.04 -0.02 -0.04 -0.04 4.32 4.17 1nd3B1 THR 177 HG23 -0.02 0.04 -0.27 -0.04 1.22 0.93 1nd3B1 LEU 178 H -0.06 0.15 0.07 -0.55 8.37 7.98 1nd3B1 LEU 178 HA -0.10 0.27 0.70 -0.75 4.35 4.46 1nd3B1 LEU 178 HB2 -0.01 0.01 0.13 -0.04 1.64 1.73 1nd3B1 LEU 178 HB3 0.03 -0.08 0.02 -0.04 1.64 1.57 1nd3B1 LEU 178 HG -0.04 0.00 -0.02 -0.04 1.64 1.54 1nd3B1 LEU 178 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 1nd3B1 LEU 178 HD23 0.10 0.03 0.01 -0.04 0.89 0.99 1nd3B1 LEU 179 H -0.01 0.56 0.25 -0.55 8.37 8.61 1nd3B1 LEU 179 HA -0.03 0.08 0.30 -0.75 4.35 3.95 1nd3B1 LEU 179 HB2 0.00 0.11 0.20 -0.04 1.64 1.91 1nd3B1 LEU 179 HB3 0.08 -0.06 0.17 -0.04 1.64 1.79 1nd3B1 LEU 179 HG 0.05 -0.02 -0.33 -0.04 1.64 1.29 1nd3B1 LEU 179 HD13 0.00 0.02 0.00 -0.04 0.93 0.92 1nd3B1 LEU 179 HD23 0.08 -0.00 -0.10 -0.04 0.89 0.83 1nd3B1 GLY 180 H 0.04 0.09 -0.20 -0.55 8.43 7.81 1nd3B1 GLY 180 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 1nd3B1 GLY 180 HA3 0.03 0.03 0.27 -0.51 4.01 3.83 1nd3B1 ASN 181 H -0.02 0.54 -0.48 -0.55 8.53 8.02 1nd3B1 ASN 181 HA -0.06 0.17 0.81 -0.75 4.76 4.94 1nd3B1 ASN 181 HB2 -0.05 0.12 0.02 -0.04 2.88 2.93 1nd3B1 ASN 181 HB3 -0.09 -0.00 0.12 -0.04 2.79 2.78 1nd3B1 ASN 181 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.93 1nd3B1 ASN 181 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.67 1nd3B1 LEU 182 H -0.04 0.60 -0.17 -0.55 8.37 8.21 1nd3B1 LEU 182 HA 0.01 0.08 0.36 -0.75 4.35 4.05 1nd3B1 LEU 182 HB2 -0.03 0.11 0.06 -0.04 1.64 1.74 1nd3B1 LEU 182 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.57 1nd3B1 LEU 182 HG 0.01 -0.01 -0.01 -0.04 1.64 1.58 1nd3B1 LEU 182 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1nd3B1 LEU 182 HD23 0.17 0.00 -0.08 -0.04 0.89 0.95 1nd3B1 LEU 183 H -0.15 0.14 -0.51 -0.55 8.37 7.31 1nd3B1 LEU 183 HA -0.76 0.12 0.30 -0.75 4.35 3.26 1nd3B1 LEU 183 HB2 -0.13 0.04 -0.01 -0.04 1.64 1.50 1nd3B1 LEU 183 HB3 -0.18 0.01 0.04 -0.04 1.64 1.47 1nd3B1 LEU 183 HG -0.84 0.01 -0.05 -0.04 1.64 0.71 1nd3B1 LEU 183 HD13 -0.12 0.01 -0.09 -0.04 0.93 0.69 1nd3B1 LEU 183 HD23 0.16 -0.00 -0.02 -0.04 0.89 0.99 1nd3B1 ILE 184 H -0.22 0.31 -0.70 -0.55 8.25 7.10 1nd3B1 ILE 184 HA -0.06 0.03 0.47 -0.75 4.18 3.87 1nd3B1 ILE 184 HB -0.19 -0.04 0.07 -0.04 1.89 1.69 1nd3B1 ILE 184 HG12 -0.16 -0.05 0.02 -0.04 1.49 1.26 1nd3B1 ILE 184 HG13 -0.15 0.01 0.07 -0.04 1.21 1.10 1nd3B1 ILE 184 HG23 -0.74 0.03 -0.10 -0.04 0.93 0.09 1nd3B1 ILE 184 HD13 -0.03 -0.01 0.06 -0.04 0.88 0.86 1nd3B1 PHE 185 H -0.02 0.48 -0.28 -0.55 8.34 7.96 1nd3B1 PHE 185 HA 0.10 0.11 0.78 -0.75 4.62 4.86 1nd3B1 PHE 185 HB2 0.01 0.06 0.01 -0.04 3.15 3.19 1nd3B1 PHE 185 HB3 0.09 0.25 0.14 -0.04 3.06 3.50 1nd3B1 PHE 185 HD2 0.06 0.02 0.04 -0.04 7.28 7.36 1nd3B1 PHE 185 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.25 1nd3B1 PHE 185 HZ -0.02 -0.00 -0.05 -0.04 7.32 7.21 1nd3B1 PRO 186 HA -0.05 0.00 0.45 -0.51 4.44 4.33 1nd3B1 PRO 186 HB2 -0.15 -0.02 0.15 -0.04 2.28 2.22 1nd3B1 PRO 186 HB3 -0.21 -0.06 0.08 -0.04 2.02 1.79 1nd3B1 PRO 186 HG2 -0.25 0.03 0.13 -0.04 2.03 1.90 1nd3B1 PRO 186 HG3 -0.57 -0.09 0.17 -0.04 2.03 1.50 1nd3B1 PRO 186 HD2 0.24 0.39 0.34 -0.04 3.68 4.61 1nd3B1 PRO 186 HD3 0.09 0.12 0.29 -0.04 3.65 4.12 1nd3B1 HIS 187 H -0.19 0.20 0.29 -0.55 8.41 8.17 1nd3B1 HIS 187 HA -0.09 0.14 0.78 -0.75 4.63 4.70 1nd3B1 HIS 187 HB2 -0.18 0.03 0.08 -0.04 3.26 3.15 1nd3B1 HIS 187 HB3 -0.05 0.10 -0.36 -0.04 3.20 2.85 1nd3B1 HIS 187 HD2 -0.48 -0.07 -0.28 -0.04 6.97 6.10 1nd3B1 HIS 187 HE1 0.01 0.05 0.05 -0.04 7.75 7.82 1nd3B1 GLN 188 H -0.08 0.65 0.39 -0.55 8.47 8.89 1nd3B1 GLN 188 HA -0.15 0.12 0.60 -0.75 4.36 4.18 1nd3B1 GLN 188 HB2 -0.07 -0.08 -0.09 -0.04 2.15 1.87 1nd3B1 GLN 188 HB3 -0.02 0.06 0.11 -0.04 2.02 2.12 1nd3B1 GLN 188 HG2 -0.13 0.15 0.15 -0.04 2.40 2.53 1nd3B1 GLN 188 HG3 -0.11 -0.05 -0.32 -0.04 2.39 1.87 1nd3B1 GLN 188 HE21 -0.01 0.21 -0.38 -0.04 6.97 6.74 1nd3B1 GLN 188 HE22 -0.04 -0.00 -0.08 -0.04 7.69 7.52 1nd3B1 PHE 189 H 0.18 0.24 0.22 -0.55 8.34 8.43 1nd3B1 PHE 189 HA 0.06 0.30 1.10 -0.75 4.62 5.33 1nd3B1 PHE 189 HB2 0.06 -0.02 0.07 -0.04 3.15 3.22 1nd3B1 PHE 189 HB3 0.06 -0.04 -0.10 -0.04 3.06 2.95 1nd3B1 PHE 189 HD2 0.09 0.02 -0.16 -0.04 7.28 7.20 1nd3B1 PHE 189 HE2 0.10 0.00 -0.10 -0.04 7.38 7.34 1nd3B1 PHE 189 HZ 0.03 0.01 -0.07 -0.04 7.32 7.24 1nd3B1 ILE 190 H 0.20 0.61 0.20 -0.55 8.25 8.71 1nd3B1 ILE 190 HA 0.10 0.22 0.81 -0.75 4.18 4.55 1nd3B1 ILE 190 HB 0.06 -0.10 0.07 -0.04 1.89 1.89 1nd3B1 ILE 190 HG12 0.00 0.11 -0.43 -0.04 1.49 1.13 1nd3B1 ILE 190 HG13 0.00 -0.06 -0.43 -0.04 1.21 0.68 1nd3B1 ILE 190 HG23 0.10 0.01 -0.27 -0.04 0.93 0.73 1nd3B1 ILE 190 HD13 -0.06 0.01 -0.34 -0.04 0.88 0.45 1nd3B1 ASN 191 H 0.11 0.24 -0.04 -0.55 8.53 8.30 1nd3B1 ASN 191 HA 0.14 0.22 0.95 -0.75 4.76 5.32 1nd3B1 ASN 191 HB2 0.05 0.02 0.03 -0.04 2.88 2.93 1nd3B1 ASN 191 HB3 0.05 -0.04 0.21 -0.04 2.79 2.97 1nd3B1 ASN 191 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1nd3B1 ASN 191 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.71 1nd3B1 LEU 192 H 0.18 0.55 0.18 -0.55 8.37 8.73 1nd3B1 LEU 192 HA 0.10 0.21 0.27 -0.75 4.35 4.17 1nd3B1 LEU 192 HB2 0.09 -0.11 -0.01 -0.04 1.64 1.57 1nd3B1 LEU 192 HB3 0.07 0.00 -0.10 -0.04 1.64 1.57 1nd3B1 LEU 192 HG 0.30 0.08 -0.12 -0.04 1.64 1.86 1nd3B1 LEU 192 HD13 -0.09 -0.03 -0.31 -0.04 0.93 0.46 1nd3B1 LEU 192 HD23 0.18 -0.00 -0.15 -0.04 0.89 0.88 1nd3B1 ARG 193 H 0.05 -0.02 -0.34 -0.55 8.46 7.60 1nd3B1 ARG 193 HA 0.02 0.14 0.54 -0.75 4.34 4.28 1nd3B1 ARG 193 HB2 -0.01 0.01 0.12 -0.04 1.90 1.98 1nd3B1 ARG 193 HB3 0.00 0.02 0.10 -0.04 1.80 1.88 1nd3B1 ARG 193 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 1nd3B1 ARG 193 HG3 0.02 0.00 -0.07 -0.04 1.67 1.58 1nd3B1 ARG 193 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1nd3B1 ARG 193 HD3 -0.00 0.03 -0.13 -0.04 3.22 3.07 1nd3B1 SER 194 H 0.04 0.69 -0.08 -0.55 8.46 8.57 1nd3B1 SER 194 HA 0.02 0.20 1.05 -0.75 4.49 4.99 1nd3B1 SER 194 HB2 0.04 -0.05 0.14 -0.04 3.95 4.04 1nd3B1 SER 194 HB3 0.02 -0.00 -0.01 -0.04 3.93 3.90 1nd3B1 ASN 195 H 0.05 0.34 0.18 -0.55 8.53 8.55 1nd3B1 ASN 195 HA 0.03 0.21 0.82 -0.75 4.76 5.06 1nd3B1 ASN 195 HB2 0.03 0.08 0.19 -0.04 2.88 3.13 1nd3B1 ASN 195 HB3 0.03 0.04 -0.35 -0.04 2.79 2.47 1nd3B1 ASN 195 HD21 0.07 0.40 0.31 -0.04 7.03 7.76 1nd3B1 ASN 195 HD22 0.03 0.30 0.18 -0.04 7.74 8.20 1nd3B1 ASN 196 H 0.02 0.52 0.28 -0.55 8.53 8.80 1nd3B1 ASN 196 HA 0.04 0.33 0.97 -0.75 4.76 5.34 1nd3B1 ASN 196 HB2 0.01 -0.05 -0.00 -0.04 2.88 2.80 1nd3B1 ASN 196 HB3 0.02 -0.00 -0.03 -0.04 2.79 2.74 1nd3B1 ASN 196 HD21 0.01 -0.14 -0.04 -0.04 7.03 6.82 1nd3B1 ASN 196 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1nd3B1 SER 197 H -0.01 0.26 0.10 -0.55 8.46 8.26 1nd3B1 SER 197 HA -0.14 0.25 0.59 -0.75 4.49 4.43 1nd3B1 SER 197 HB2 -0.47 0.10 0.05 -0.04 3.95 3.59 1nd3B1 SER 197 HB3 -0.07 0.02 -0.22 -0.04 3.93 3.62 1nd3B1 ALA 198 H -0.29 0.58 0.30 -0.55 8.40 8.43 1nd3B1 ALA 198 HA -0.05 0.16 0.79 -0.75 4.34 4.49 1nd3B1 ALA 198 HB3 -0.08 -0.01 -0.15 -0.04 1.41 1.13 1nd3B1 THR 199 H -0.03 0.27 0.10 -0.55 8.28 8.08 1nd3B1 THR 199 HA 0.02 0.37 1.12 -0.75 4.39 5.14 1nd3B1 THR 199 HB 0.05 0.02 0.12 -0.04 4.32 4.47 1nd3B1 THR 199 HG23 0.08 -0.01 -0.22 -0.04 1.22 1.03 1nd3B1 LEU 200 H -0.07 0.72 0.28 -0.55 8.37 8.76 1nd3B1 LEU 200 HA -0.12 0.21 1.07 -0.75 4.35 4.76 1nd3B1 LEU 200 HB2 -0.18 -0.06 0.02 -0.04 1.64 1.38 1nd3B1 LEU 200 HB3 -0.22 0.02 -0.10 -0.04 1.64 1.30 1nd3B1 LEU 200 HG -0.12 0.07 -0.29 -0.04 1.64 1.25 1nd3B1 LEU 200 HD13 -0.10 -0.07 -0.40 -0.04 0.93 0.32 1nd3B1 LEU 200 HD23 -0.12 0.01 -0.29 -0.04 0.89 0.45 1nd3B1 ILE 201 H -0.19 0.88 0.40 -0.55 8.25 8.79 1nd3B1 ILE 201 HA -0.30 0.28 1.16 -0.75 4.18 4.57 1nd3B1 ILE 201 HB -0.35 -0.02 0.23 -0.04 1.89 1.71 1nd3B1 ILE 201 HG12 -0.24 0.01 -0.05 -0.04 1.49 1.16 1nd3B1 ILE 201 HG13 -0.13 -0.08 -0.30 -0.04 1.21 0.65 1nd3B1 ILE 201 HG23 -1.02 0.01 -0.08 -0.04 0.93 -0.20 1nd3B1 ILE 201 HD13 -0.15 -0.01 -0.10 -0.04 0.88 0.59 1nd3B1 VAL 202 H -0.35 0.52 0.30 -0.55 8.24 8.16 1nd3B1 VAL 202 HA -0.27 0.22 1.19 -0.75 4.13 4.52 1nd3B1 VAL 202 HB -0.87 0.16 0.05 -0.04 2.12 1.42 1nd3B1 VAL 202 HG13 -0.79 -0.04 -0.17 -0.04 0.97 -0.06 1nd3B1 VAL 202 HG23 -0.91 -0.02 -0.04 -0.04 0.95 -0.06 1nd3B1 PRO 203 HA -0.05 -0.02 0.60 -0.51 4.44 4.45 1nd3B1 PRO 203 HB2 0.15 0.03 -0.05 -0.04 2.28 2.37 1nd3B1 PRO 203 HB3 0.08 0.13 -0.28 -0.04 2.02 1.91 1nd3B1 PRO 203 HG2 0.32 -0.01 -0.22 -0.04 2.03 2.08 1nd3B1 PRO 203 HG3 0.23 0.08 -0.01 -0.04 2.03 2.28 1nd3B1 PRO 203 HD2 0.15 -0.04 0.22 -0.04 3.68 3.97 1nd3B1 PRO 203 HD3 0.00 0.36 0.25 -0.04 3.65 4.22 1nd3B1 TYR 204 H 0.12 0.07 0.08 -0.55 8.29 8.01 1nd3B1 TYR 204 HA 0.17 0.12 0.56 -0.75 4.56 4.66 1nd3B1 TYR 204 HB2 -0.10 -0.03 -0.03 -0.04 3.06 2.85 1nd3B1 TYR 204 HB3 -0.09 0.00 0.11 -0.04 2.98 2.95 1nd3B1 TYR 204 HD2 -0.03 0.05 -0.01 -0.04 7.15 7.12 1nd3B1 TYR 204 HE2 -0.04 0.09 -0.06 -0.04 6.85 6.80 1nd3B1 VAL 205 H -0.34 0.19 0.15 -0.55 8.24 7.68 1nd3B1 VAL 205 HA -0.17 0.18 0.88 -0.75 4.13 4.27 1nd3B1 VAL 205 HB -0.58 -0.03 0.10 -0.04 2.12 1.57 1nd3B1 VAL 205 HG13 -0.24 -0.01 -0.13 -0.04 0.97 0.55 1nd3B1 VAL 205 HG23 0.31 0.05 -0.27 -0.04 0.95 1.00 1nd3B1 ASN 206 H -0.22 0.39 0.14 -0.55 8.53 8.30 1nd3B1 ASN 206 HA -0.19 0.06 0.45 -0.75 4.76 4.32 1nd3B1 ASN 206 HB2 -0.67 0.09 -0.36 -0.04 2.88 1.90 1nd3B1 ASN 206 HB3 -0.12 0.28 -0.09 -0.04 2.79 2.81 1nd3B1 ASN 206 HD21 0.24 -0.05 -0.06 -0.04 7.03 7.12 1nd3B1 ASN 206 HD22 0.18 0.03 -0.15 -0.04 7.74 7.77 1nd3B1 ALA 207 H -0.04 0.15 0.13 -0.55 8.40 8.08 1nd3B1 ALA 207 HA -0.03 0.16 0.62 -0.75 4.34 4.34 1nd3B1 ALA 207 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 1nd3B1 VAL 208 H 0.03 0.10 -0.28 -0.55 8.24 7.54 1nd3B1 VAL 208 HA 0.03 0.23 0.77 -0.75 4.13 4.40 1nd3B1 VAL 208 HB 0.03 0.02 0.10 -0.04 2.12 2.22 1nd3B1 VAL 208 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 1nd3B1 VAL 208 HG23 0.07 -0.04 -0.08 -0.04 0.95 0.87 1nd3B1 PRO 209 HA 0.11 0.10 0.40 -0.51 4.44 4.53 1nd3B1 PRO 209 HB2 -0.03 -0.08 -0.07 -0.04 2.28 2.07 1nd3B1 PRO 209 HB3 0.02 0.14 -0.02 -0.04 2.02 2.12 1nd3B1 PRO 209 HG2 -0.01 -0.10 0.09 -0.04 2.03 1.97 1nd3B1 PRO 209 HG3 0.01 0.17 0.08 -0.04 2.03 2.25 1nd3B1 PRO 209 HD2 0.02 0.06 0.22 -0.04 3.68 3.95 1nd3B1 PRO 209 HD3 0.03 0.23 0.16 -0.04 3.65 4.02 1nd3B1 MET 210 H 0.01 0.23 -0.12 -0.55 8.47 8.04 1nd3B1 MET 210 HA -0.22 0.22 0.63 -0.75 4.52 4.41 1nd3B1 MET 210 HB2 -0.11 -0.11 -0.08 -0.04 2.15 1.81 1nd3B1 MET 210 HB3 -0.17 -0.00 -0.01 -0.04 2.03 1.81 1nd3B1 MET 210 HG2 -0.26 0.14 -0.09 -0.04 2.63 2.38 1nd3B1 MET 210 HG3 -0.13 -0.10 -0.50 -0.04 2.56 1.79 1nd3B1 MET 210 HE3 -0.19 -0.02 -0.37 -0.04 2.10 1.48 1nd3B1 ASP 211 H -0.07 0.59 0.35 -0.55 8.40 8.72 1nd3B1 ASP 211 HA -0.09 0.10 0.67 -0.75 4.63 4.56 1nd3B1 ASP 211 HB2 0.19 0.01 -0.35 -0.04 2.71 2.51 1nd3B1 ASP 211 HB3 0.16 0.10 -0.09 -0.04 2.70 2.83 1nd3B1 SER 212 H -0.01 0.11 0.18 -0.55 8.46 8.20 1nd3B1 SER 212 HA -0.09 0.48 0.80 -0.75 4.49 4.93 1nd3B1 SER 212 HB2 0.16 0.08 0.19 -0.04 3.95 4.35 1nd3B1 SER 212 HB3 0.12 -0.03 0.23 -0.04 3.93 4.21 1nd3B1 MET 213 H 0.00 0.37 0.30 -0.55 8.47 8.60 1nd3B1 MET 213 HA 0.06 0.12 0.49 -0.75 4.52 4.43 1nd3B1 MET 213 HB2 0.01 0.07 0.16 -0.04 2.15 2.36 1nd3B1 MET 213 HB3 -0.12 0.10 -0.01 -0.04 2.03 1.96 1nd3B1 MET 213 HG2 0.01 -0.00 0.01 -0.04 2.63 2.60 1nd3B1 MET 213 HG3 0.09 -0.05 0.08 -0.04 2.56 2.64 1nd3B1 MET 213 HE3 0.04 -0.01 -0.10 -0.04 2.10 2.00 1nd3B1 VAL 214 H 0.04 0.02 -0.18 -0.55 8.24 7.56 1nd3B1 VAL 214 HA 0.07 0.21 0.74 -0.75 4.13 4.39 1nd3B1 VAL 214 HB 0.07 -0.04 0.06 -0.04 2.12 2.16 1nd3B1 VAL 214 HG13 0.17 -0.01 -0.11 -0.04 0.97 0.97 1nd3B1 VAL 214 HG23 -0.29 0.03 -0.03 -0.04 0.95 0.62 1nd3B1 ARG 215 H 0.16 0.03 -0.07 -0.55 8.46 8.03 1nd3B1 ARG 215 HA 0.33 0.24 0.87 -0.75 4.34 5.02 1nd3B1 ARG 215 HB2 0.15 0.02 -0.02 -0.04 1.90 2.01 1nd3B1 ARG 215 HB3 0.15 0.00 0.11 -0.04 1.80 2.02 1nd3B1 ARG 215 HG2 0.15 -0.14 0.04 -0.04 1.67 1.68 1nd3B1 ARG 215 HG3 0.15 0.00 0.05 -0.04 1.67 1.83 1nd3B1 ARG 215 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 1nd3B1 ARG 215 HD3 0.07 0.01 -0.05 -0.04 3.22 3.21 1nd3B1 HIS 216 H 0.22 0.28 -0.23 -0.55 8.41 8.13 1nd3B1 HIS 216 HA 0.07 0.14 0.89 -0.75 4.63 4.98 1nd3B1 HIS 216 HB2 0.05 -0.05 -0.16 -0.04 3.26 3.06 1nd3B1 HIS 216 HB3 0.05 0.12 0.10 -0.04 3.20 3.43 1nd3B1 HIS 216 HD2 -0.01 -0.02 0.04 -0.04 6.97 6.94 1nd3B1 HIS 216 HE1 -0.11 -0.04 -0.00 -0.04 7.75 7.56 1nd3B1 ASN 217 H 0.10 0.20 0.06 -0.55 8.53 8.34 1nd3B1 ASN 217 HA -0.06 0.16 0.92 -0.75 4.76 5.02 1nd3B1 ASN 217 HB2 -0.08 -0.01 0.11 -0.04 2.88 2.86 1nd3B1 ASN 217 HB3 -0.06 0.06 0.01 -0.04 2.79 2.76 1nd3B1 ASN 217 HD21 -0.85 0.05 -0.05 -0.04 7.03 6.14 1nd3B1 ASN 217 HD22 -0.34 0.03 -0.02 -0.04 7.74 7.37 1nd3B1 ASN 218 H -0.13 0.22 0.28 -0.55 8.53 8.35 1nd3B1 ASN 218 HA -0.49 0.03 0.55 -0.75 4.76 4.10 1nd3B1 ASN 218 HB2 0.04 -0.05 0.12 -0.04 2.88 2.95 1nd3B1 ASN 218 HB3 -0.47 0.09 0.13 -0.04 2.79 2.50 1nd3B1 ASN 218 HD21 0.10 0.02 0.01 -0.04 7.03 7.12 1nd3B1 ASN 218 HD22 0.19 -0.04 0.03 -0.04 7.74 7.89 1nd3B1 TRP 219 H 0.16 0.19 0.14 -0.55 7.97 7.91 1nd3B1 TRP 219 HA -0.09 0.39 1.05 -0.75 4.62 5.21 1nd3B1 TRP 219 HB2 -0.08 -0.11 -0.05 -0.04 3.23 2.95 1nd3B1 TRP 219 HB3 -0.07 -0.00 -0.09 -0.04 3.23 3.02 1nd3B1 TRP 219 HD1 0.21 -0.06 -0.11 -0.04 7.22 7.23 1nd3B1 TRP 219 HE1 0.02 0.16 0.01 -0.04 10.20 10.35 1nd3B1 TRP 219 HE3 -0.10 -0.06 -0.54 -0.04 7.59 6.84 1nd3B1 TRP 219 HZ2 0.06 0.17 -0.06 -0.04 7.44 7.57 1nd3B1 TRP 219 HZ3 -0.05 0.19 -0.11 -0.04 7.13 7.12 1nd3B1 TRP 219 HH2 0.13 -0.02 -0.02 -0.04 7.19 7.23 1nd3B1 SER 220 H 0.21 0.40 0.28 -0.55 8.46 8.80 1nd3B1 SER 220 HA 0.13 0.15 1.06 -0.75 4.49 5.07 1nd3B1 SER 220 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 1nd3B1 SER 220 HB3 0.09 0.04 0.01 -0.04 3.93 4.03 1nd3B1 LEU 221 H 0.25 0.56 0.25 -0.55 8.37 8.88 1nd3B1 LEU 221 HA 0.09 0.30 0.92 -0.75 4.35 4.91 1nd3B1 LEU 221 HB2 0.02 -0.04 -0.06 -0.04 1.64 1.52 1nd3B1 LEU 221 HB3 0.32 -0.08 0.11 -0.04 1.64 1.94 1nd3B1 LEU 221 HG 0.28 -0.00 -0.36 -0.04 1.64 1.52 1nd3B1 LEU 221 HD13 -0.02 0.04 -0.15 -0.04 0.93 0.77 1nd3B1 LEU 221 HD23 -0.28 -0.02 -0.19 -0.04 0.89 0.37 1nd3B1 VAL 222 H 0.12 0.75 0.36 -0.55 8.24 8.92 1nd3B1 VAL 222 HA 0.36 0.25 1.18 -0.75 4.13 5.16 1nd3B1 VAL 222 HB 0.10 -0.03 0.09 -0.04 2.12 2.24 1nd3B1 VAL 222 HG13 0.32 -0.01 -0.15 -0.04 0.97 1.09 1nd3B1 VAL 222 HG23 0.09 0.01 -0.23 -0.04 0.95 0.79 1nd3B1 ILE 223 H 0.37 0.77 0.33 -0.55 8.25 9.16 1nd3B1 ILE 223 HA 0.16 0.39 1.07 -0.75 4.18 5.04 1nd3B1 ILE 223 HB 0.53 -0.02 0.11 -0.04 1.89 2.47 1nd3B1 ILE 223 HG12 0.11 0.03 -0.17 -0.04 1.49 1.42 1nd3B1 ILE 223 HG13 0.33 -0.05 -0.45 -0.04 1.21 1.00 1nd3B1 ILE 223 HG23 0.14 -0.02 -0.26 -0.04 0.93 0.75 1nd3B1 ILE 223 HD13 0.09 -0.01 -0.21 -0.04 0.88 0.72 1nd3B1 ILE 224 H 0.10 0.54 0.25 -0.55 8.25 8.59 1nd3B1 ILE 224 HA 0.06 0.24 1.04 -0.75 4.18 4.76 1nd3B1 ILE 224 HB 0.08 -0.07 0.08 -0.04 1.89 1.94 1nd3B1 ILE 224 HG12 0.15 -0.04 -0.26 -0.04 1.49 1.30 1nd3B1 ILE 224 HG13 0.08 -0.00 -0.06 -0.04 1.21 1.18 1nd3B1 ILE 224 HG23 0.05 0.04 -0.22 -0.04 0.93 0.76 1nd3B1 ILE 224 HD13 0.23 0.05 -0.04 -0.04 0.88 1.08 1nd3B1 PRO 225 HA 0.03 0.19 0.81 -0.51 4.44 4.96 1nd3B1 PRO 225 HB2 0.34 0.02 -0.05 -0.04 2.28 2.55 1nd3B1 PRO 225 HB3 -0.25 -0.02 -0.03 -0.04 2.02 1.69 1nd3B1 PRO 225 HG2 0.04 0.15 0.02 -0.04 2.03 2.19 1nd3B1 PRO 225 HG3 -0.05 -0.02 -0.16 -0.04 2.03 1.75 1nd3B1 PRO 225 HD2 -0.14 0.18 -0.24 -0.04 3.68 3.45 1nd3B1 PRO 225 HD3 -0.09 0.09 -0.10 -0.04 3.65 3.51 1nd3B1 VAL 226 H 0.16 0.28 0.25 -0.55 8.24 8.39 1nd3B1 VAL 226 HA 0.11 0.10 0.51 -0.75 4.13 4.10 1nd3B1 VAL 226 HB 0.13 -0.03 0.01 -0.04 2.12 2.19 1nd3B1 VAL 226 HG13 0.16 0.02 -0.07 -0.04 0.97 1.04 1nd3B1 VAL 226 HG23 0.24 0.01 -0.12 -0.04 0.95 1.04 1nd3B1 CYS 227 H 0.22 0.35 -0.02 -0.55 8.50 8.51 1nd3B1 CYS 227 HA 0.12 0.16 0.83 -0.75 4.58 4.93 1nd3B1 CYS 227 HB2 0.17 -0.16 0.10 -0.04 2.97 3.04 1nd3B1 CYS 227 HB3 0.11 0.07 -0.04 -0.04 2.97 3.07 1nd3B1 GLN 228 H 0.12 0.14 0.02 -0.55 8.47 8.21 1nd3B1 GLN 228 HA 0.27 0.06 0.33 -0.75 4.36 4.27 1nd3B1 GLN 228 HB2 0.10 0.04 0.11 -0.04 2.15 2.36 1nd3B1 GLN 228 HB3 0.07 -0.07 0.05 -0.04 2.02 2.02 1nd3B1 GLN 228 HG2 0.03 0.08 -0.23 -0.04 2.40 2.24 1nd3B1 GLN 228 HG3 0.10 0.14 0.15 -0.04 2.39 2.73 1nd3B1 GLN 228 HE21 0.03 -0.12 0.05 -0.04 6.97 6.89 1nd3B1 GLN 228 HE22 0.05 0.70 0.24 -0.04 7.69 8.64 1nd3B1 LEU 229 H 0.10 0.12 0.11 -0.55 8.37 8.16 1nd3B1 LEU 229 HA -0.28 0.30 0.75 -0.75 4.35 4.37 1nd3B1 LEU 229 HB2 -1.90 0.00 0.02 -0.04 1.64 -0.28 1nd3B1 LEU 229 HB3 -0.58 -0.10 -0.05 -0.04 1.64 0.86 1nd3B1 LEU 229 HG -0.32 -0.04 -0.34 -0.04 1.64 0.90 1nd3B1 LEU 229 HD13 -0.73 0.04 -0.05 -0.04 0.93 0.14 1nd3B1 LEU 229 HD23 -0.57 -0.03 -0.08 -0.04 0.89 0.16 1nd3B1 GLN 230 H -0.10 0.61 0.42 -0.55 8.47 8.86 1nd3B1 GLN 230 HA -0.09 0.13 0.93 -0.75 4.36 4.57 1nd3B1 GLN 230 HB2 -0.04 0.00 0.02 -0.04 2.15 2.09 1nd3B1 GLN 230 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.92 1nd3B1 GLN 230 HG2 -0.03 0.00 -0.06 -0.04 2.40 2.28 1nd3B1 GLN 230 HG3 -0.02 0.03 -0.73 -0.04 2.39 1.62 1nd3B1 GLN 230 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 1nd3B1 GLN 230 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 1nd3B1 SER 231 H -0.11 0.36 0.27 -0.55 8.46 8.44 1nd3B1 SER 231 HA -0.18 0.25 0.50 -0.75 4.49 4.31 1nd3B1 SER 231 HB2 -0.75 0.04 0.11 -0.04 3.95 3.30 1nd3B1 SER 231 HB3 -0.73 0.14 -0.17 -0.04 3.93 3.14 1nd3B1 ASN 232 H -0.14 0.28 0.10 -0.55 8.53 8.22 1nd3B1 ASN 232 HA -0.06 0.21 0.93 -0.75 4.76 5.09 1nd3B1 ASN 232 HB2 -0.04 0.03 0.13 -0.04 2.88 2.96 1nd3B1 ASN 232 HB3 -0.04 0.01 0.24 -0.04 2.79 2.97 1nd3B1 ASN 232 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 1nd3B1 ASN 232 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.73 1nd3B1 ASN 233 H -0.14 0.12 -0.46 -0.55 8.53 7.51 1nd3B1 ASN 233 HA -0.03 0.13 0.57 -0.75 4.76 4.68 1nd3B1 ASN 233 HB2 -0.05 0.08 -0.13 -0.04 2.88 2.75 1nd3B1 ASN 233 HB3 -0.02 0.02 0.06 -0.04 2.79 2.80 1nd3B1 ASN 233 HD21 0.02 0.02 0.00 -0.04 7.03 7.04 1nd3B1 ASN 233 HD22 0.07 0.02 0.01 -0.04 7.74 7.80 1nd3B1 ILE 234 H -0.04 0.19 -0.07 -0.55 8.25 7.79 1nd3B1 ILE 234 HA -0.01 0.17 0.32 -0.75 4.18 3.91 1nd3B1 ILE 234 HB -0.01 0.03 0.05 -0.04 1.89 1.92 1nd3B1 ILE 234 HG12 -0.02 -0.06 0.02 -0.04 1.49 1.40 1nd3B1 ILE 234 HG13 -0.01 0.05 -0.23 -0.04 1.21 0.98 1nd3B1 ILE 234 HG23 -0.04 0.00 0.03 -0.04 0.93 0.88 1nd3B1 ILE 234 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1nd3B1 SER 235 H -0.00 0.03 -0.30 -0.55 8.46 7.64 1nd3B1 SER 235 HA 0.01 0.08 0.34 -0.75 4.49 4.16 1nd3B1 SER 235 HB2 0.01 0.02 0.06 -0.04 3.95 3.99 1nd3B1 SER 235 HB3 0.00 -0.03 0.05 -0.04 3.93 3.90 1nd3B1 ASN 236 H 0.03 0.24 -0.49 -0.55 8.53 7.77 1nd3B1 ASN 236 HA 0.02 0.01 0.54 -0.75 4.76 4.57 1nd3B1 ASN 236 HB2 0.04 -0.10 0.05 -0.04 2.88 2.83 1nd3B1 ASN 236 HB3 0.08 0.06 0.10 -0.04 2.79 2.99 1nd3B1 ASN 236 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 1nd3B1 ASN 236 HD22 0.03 -0.06 -0.02 -0.04 7.74 7.65 1nd3B1 ILE 237 H 0.02 0.10 0.19 -0.55 8.25 8.01 1nd3B1 ILE 237 HA 0.03 0.06 0.39 -0.75 4.18 3.91 1nd3B1 ILE 237 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 1nd3B1 ILE 237 HG12 0.04 0.00 0.00 -0.04 1.49 1.49 1nd3B1 ILE 237 HG13 0.03 0.11 0.12 -0.04 1.21 1.42 1nd3B1 ILE 237 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.73 1nd3B1 ILE 237 HD13 0.03 -0.02 0.01 -0.04 0.88 0.87 1nd3B1 VAL 238 H 0.04 0.19 0.18 -0.55 8.24 8.10 1nd3B1 VAL 238 HA -0.00 0.24 0.96 -0.75 4.13 4.57 1nd3B1 VAL 238 HB -0.04 0.02 0.25 -0.04 2.12 2.30 1nd3B1 VAL 238 HG13 0.04 0.04 -0.09 -0.04 0.97 0.92 1nd3B1 VAL 238 HG23 -0.11 0.03 -0.05 -0.04 0.95 0.78 1nd3B1 PRO 239 HA 0.05 0.19 0.79 -0.51 4.44 4.96 1nd3B1 PRO 239 HB2 -0.01 -0.02 -0.07 -0.04 2.28 2.15 1nd3B1 PRO 239 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 1nd3B1 PRO 239 HG2 0.01 0.01 -0.01 -0.04 2.03 2.00 1nd3B1 PRO 239 HG3 0.02 -0.02 -0.12 -0.04 2.03 1.87 1nd3B1 PRO 239 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1nd3B1 PRO 239 HD3 0.02 0.43 -0.04 -0.04 3.65 4.01 1nd3B1 ILE 240 H -0.09 0.59 0.37 -0.55 8.25 8.57 1nd3B1 ILE 240 HA -0.08 0.30 0.92 -0.75 4.18 4.57 1nd3B1 ILE 240 HB -0.49 -0.08 0.06 -0.04 1.89 1.34 1nd3B1 ILE 240 HG12 -0.07 0.07 -0.11 -0.04 1.49 1.34 1nd3B1 ILE 240 HG13 -0.04 -0.00 -0.39 -0.04 1.21 0.75 1nd3B1 ILE 240 HG23 -0.28 -0.01 -0.22 -0.04 0.93 0.39 1nd3B1 ILE 240 HD13 -0.92 -0.02 -0.18 -0.04 0.88 -0.28 1nd3B1 THR 241 H -0.11 0.74 0.31 -0.55 8.28 8.67 1nd3B1 THR 241 HA -0.13 0.19 1.00 -0.75 4.39 4.69 1nd3B1 THR 241 HB -0.08 -0.02 0.06 -0.04 4.32 4.24 1nd3B1 THR 241 HG23 -0.08 0.02 -0.16 -0.04 1.22 0.96 1nd3B1 VAL 242 H -0.23 0.29 0.09 -0.55 8.24 7.84 1nd3B1 VAL 242 HA -0.25 0.23 1.05 -0.75 4.13 4.42 1nd3B1 VAL 242 HB -0.69 0.02 0.05 -0.04 2.12 1.45 1nd3B1 VAL 242 HG13 -0.46 -0.01 -0.28 -0.04 0.97 0.18 1nd3B1 VAL 242 HG23 -0.71 0.00 -0.25 -0.04 0.95 -0.05 1nd3B1 SER 243 H -0.11 0.64 0.26 -0.55 8.46 8.70 1nd3B1 SER 243 HA -0.02 0.26 0.98 -0.75 4.49 4.96 1nd3B1 SER 243 HB2 -0.12 0.03 0.10 -0.04 3.95 3.93 1nd3B1 SER 243 HB3 -0.05 -0.04 -0.15 -0.04 3.93 3.65 1nd3B1 ILE 244 H 0.07 0.68 0.32 -0.55 8.25 8.77 1nd3B1 ILE 244 HA 0.05 0.33 1.15 -0.75 4.18 4.96 1nd3B1 ILE 244 HB -0.06 0.02 0.05 -0.04 1.89 1.86 1nd3B1 ILE 244 HG12 -0.17 0.00 -0.20 -0.04 1.49 1.08 1nd3B1 ILE 244 HG13 -0.18 -0.07 -0.41 -0.04 1.21 0.51 1nd3B1 ILE 244 HG23 -0.17 -0.01 -0.25 -0.04 0.93 0.46 1nd3B1 ILE 244 HD13 -0.28 -0.00 -0.19 -0.04 0.88 0.37 1nd3B1 SER 245 H -0.15 0.52 0.24 -0.55 8.46 8.53 1nd3B1 SER 245 HA -0.28 0.48 1.01 -0.75 4.49 4.95 1nd3B1 SER 245 HB2 -1.44 -0.11 -0.43 -0.04 3.95 1.94 1nd3B1 SER 245 HB3 -1.00 -0.04 -0.00 -0.04 3.93 2.84 1nd3B1 PRO 246 HA -0.27 0.27 0.58 -0.51 4.44 4.51 1nd3B1 PRO 246 HB2 -0.13 -0.05 -0.07 -0.04 2.28 1.98 1nd3B1 PRO 246 HB3 -0.33 0.00 0.06 -0.04 2.02 1.71 1nd3B1 PRO 246 HG2 -0.83 0.05 0.12 -0.04 2.03 1.33 1nd3B1 PRO 246 HG3 -0.64 -0.02 0.02 -0.04 2.03 1.35 1nd3B1 PRO 246 HD2 -0.17 0.16 0.42 -0.04 3.68 4.06 1nd3B1 PRO 246 HD3 -0.05 0.20 0.20 -0.04 3.65 3.96 1nd3B1 MET 247 H -0.34 0.51 0.19 -0.55 8.47 8.28 1nd3B1 MET 247 HA -0.18 0.11 0.74 -0.75 4.52 4.44 1nd3B1 MET 247 HB2 -0.31 -0.08 -0.17 -0.04 2.15 1.55 1nd3B1 MET 247 HB3 -0.22 0.03 -0.10 -0.04 2.03 1.69 1nd3B1 MET 247 HG2 -0.21 0.04 -0.18 -0.04 2.63 2.23 1nd3B1 MET 247 HG3 -0.27 0.12 -0.66 -0.04 2.56 1.71 1nd3B1 MET 247 HE3 -0.27 -0.00 -0.08 -0.04 2.10 1.71 1nd3B1 CYS 248 H -0.18 0.16 0.05 -0.55 8.50 7.98 1nd3B1 CYS 248 HA -0.56 0.01 0.25 -0.75 4.58 3.53 1nd3B1 CYS 248 HB2 -0.42 0.14 -0.30 -0.04 2.97 2.35 1nd3B1 CYS 248 HB3 -1.02 -0.01 -0.07 -0.04 2.97 1.83 1nd3B1 ALA 249 H -0.04 -0.04 -0.29 -0.55 8.40 7.48 1nd3B1 ALA 249 HA -0.18 0.36 0.67 -0.75 4.34 4.44 1nd3B1 ALA 249 HB3 0.21 -0.03 -0.02 -0.04 1.41 1.52 1nd3B1 GLU 250 H -0.47 0.61 0.48 -0.55 8.60 8.67 1nd3B1 GLU 250 HA -0.09 0.29 0.90 -0.75 4.29 4.64 1nd3B1 GLU 250 HB2 -0.10 -0.03 0.01 -0.04 2.09 1.94 1nd3B1 GLU 250 HB3 0.05 -0.01 -0.04 -0.04 1.99 1.95 1nd3B1 GLU 250 HG2 -0.10 0.20 0.04 -0.04 2.34 2.44 1nd3B1 GLU 250 HG3 -0.20 -0.05 0.02 -0.04 2.34 2.07 1nd3B1 PHE 251 H -0.02 0.48 0.39 -0.55 8.34 8.64 1nd3B1 PHE 251 HA -0.20 0.25 1.05 -0.75 4.62 4.97 1nd3B1 PHE 251 HB2 -0.85 -0.10 0.04 -0.04 3.15 2.19 1nd3B1 PHE 251 HB3 -0.67 0.14 0.09 -0.04 3.06 2.58 1nd3B1 PHE 251 HD2 -0.17 0.10 -0.10 -0.04 7.28 7.07 1nd3B1 PHE 251 HE2 -0.20 -0.03 -0.16 -0.04 7.38 6.95 1nd3B1 PHE 251 HZ -0.71 -0.00 -0.07 -0.04 7.32 6.50 1nd3B1 SER 252 H 0.04 0.72 0.28 -0.55 8.46 8.95 1nd3B1 SER 252 HA 0.10 0.12 0.76 -0.75 4.49 4.72 1nd3B1 SER 252 HB2 -0.02 0.09 -0.33 -0.04 3.95 3.66 1nd3B1 SER 252 HB3 -0.01 -0.04 -0.10 -0.04 3.93 3.74 1nd3B1 GLY 253 H 0.16 0.15 0.13 -0.55 8.43 8.32 1nd3B1 GLY 253 HA2 0.15 0.06 0.39 -0.51 4.01 4.09 1nd3B1 GLY 253 HA3 0.24 0.03 0.64 -0.51 4.01 4.41 1nd3B1 ALA 254 H 0.15 -0.01 0.10 -0.55 8.40 8.10 1nd3B1 ALA 254 HA -0.22 0.29 0.49 -0.75 4.34 4.15 1nd3B1 ALA 254 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.37 1nd3B1 ARG 255 H -0.05 0.58 0.34 -0.55 8.46 8.78 1nd3B1 ARG 255 HA 0.02 -0.04 0.41 -0.75 4.34 3.97 1nd3B1 ARG 255 HB2 0.01 -0.27 0.21 -0.04 1.90 1.81 1nd3B1 ARG 255 HB3 0.01 0.07 0.10 -0.04 1.80 1.95 1nd3B1 ARG 255 HG2 0.05 0.08 -0.36 -0.04 1.67 1.39 1nd3B1 ARG 255 HG3 0.02 0.31 -0.17 -0.04 1.67 1.79 1nd3B1 ARG 255 HD2 -0.00 -0.06 -0.06 -0.04 3.22 3.06 1nd3B1 ARG 255 HD3 -0.00 -0.08 -0.07 -0.04 3.22 3.02 1nd3B1 ALA 256 H 0.01 0.04 0.13 -0.55 8.40 8.04 1nd3B1 ALA 256 HA 0.07 0.03 0.49 -0.75 4.34 4.18 1nd3B1 ALA 256 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1nd3B1 LYS 257 H -0.21 0.03 0.14 -0.55 8.42 7.83 1nd3B1 LYS 257 HA -0.50 0.26 0.47 -0.75 4.32 3.80 1nd3B1 LYS 257 HB2 -1.50 -0.05 0.06 -0.04 1.87 0.34 1nd3B1 LYS 257 HB3 -0.37 -0.07 0.07 -0.04 1.79 1.38 1nd3B1 LYS 257 HG2 -0.28 0.19 -0.27 -0.04 1.46 1.07 1nd3B1 LYS 257 HG3 -0.51 -0.01 -0.12 -0.04 1.46 0.77 1nd3B1 LYS 257 HD2 -0.32 -0.06 -0.02 -0.04 1.69 1.25 1nd3B1 LYS 257 HD3 -0.21 -0.05 -0.06 -0.04 1.68 1.32 1nd3B1 LYS 257 HE2 -0.31 0.07 -0.02 -0.04 2.99 2.69 1nd3B1 LYS 257 HE3 -0.07 0.03 0.00 -0.04 2.99 2.92 1nd3B1 THR 258 H -0.02 0.68 0.25 -0.55 8.28 8.64 1nd3B1 THR 258 HA -0.01 -0.01 0.45 -0.75 4.39 4.07 1nd3B1 THR 258 HB 0.29 0.00 0.16 -0.04 4.32 4.73 1nd3B1 THR 258 HG23 0.09 -0.04 -0.18 -0.04 1.22 1.05 1nd3B1 VAL 259 H -0.02 0.16 0.16 -0.55 8.24 7.99 1nd3B1 VAL 259 HA -0.11 0.18 0.90 -0.75 4.13 4.34 1nd3B1 VAL 259 HB -0.05 -0.05 0.13 -0.04 2.12 2.10 1nd3B1 VAL 259 HG13 -0.07 0.00 -0.11 -0.04 0.97 0.75 1nd3B1 VAL 259 HG23 -0.09 0.04 -0.11 -0.04 0.95 0.76 1nd3B1 VAL 260 H -0.06 0.20 0.09 -0.55 8.24 7.92 1nd3B1 VAL 260 HA -0.02 0.15 0.86 -0.75 4.13 4.36 1nd3B1 VAL 260 HB 0.09 0.04 0.03 -0.04 2.12 2.24 1nd3B1 VAL 260 HG13 0.04 0.01 -0.09 -0.04 0.97 0.88 1nd3B1 VAL 260 HG23 0.24 0.02 -0.13 -0.04 0.95 1.04 1nd3B1 GLN 261 H -0.09 0.12 0.06 -0.55 8.47 8.02 1nd3B1 GLN 261 HA -0.06 0.02 0.19 -0.75 4.36 3.76 1nd3B1 GLN 261 HB2 0.00 0.20 -0.15 -0.04 2.15 2.16 1nd3B1 GLN 261 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 1nd3B1 GLN 261 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 1nd3B1 GLN 261 HG3 0.05 -0.02 -0.16 -0.04 2.39 2.22 1nd3B1 GLN 261 HE21 0.09 0.11 -0.02 -0.04 6.97 7.11 1nd3B1 GLN 261 HE22 0.19 0.01 -0.09 -0.04 7.69 7.76