============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 5 1.000 70.778 10.943 32.724 -99.200 -91.000 PHE 7 1.000 65.160 11.364 33.396 -99.200 -91.000 PHE 10 1.000 62.148 16.020 33.111 -99.200 -91.000 HIS 11 0.900 56.871 9.485 33.140 -99.200 -91.000 TRP 43 1.040 59.511 37.852 45.564 -99.200 -91.000 TRP6 43 1.020 60.356 39.936 46.302 -99.200 -91.000 TYR 51 0.840 70.997 9.829 36.315 -99.200 -91.000 TRP 58 1.040 88.835 13.313 37.150 -99.200 -91.000 TRP6 58 1.020 90.976 12.906 38.081 -99.200 -91.000 PHE 68 1.000 79.855 16.433 29.478 -99.200 -91.000 PHE 72 1.000 69.592 21.531 28.626 -99.200 -91.000 PHE 74 1.000 66.131 26.966 27.662 -99.200 -91.000 PHE 80 1.000 54.577 39.024 36.374 -99.200 -91.000 HIS 84 0.900 64.825 44.117 37.178 -99.200 -91.000 PHE 91 1.000 74.399 19.778 32.013 -99.200 -91.000 PHE 92 1.000 74.234 21.800 39.283 -99.200 -91.000 TYR 106 0.840 76.211 34.920 43.687 -99.200 -91.000 PHE 107 1.000 72.628 31.977 36.777 -99.200 -91.000 TYR 110 0.840 80.192 31.651 44.498 -99.200 -91.000 TYR 116 0.840 78.640 23.411 45.483 -99.200 -91.000 PHE 118 1.000 80.002 26.752 39.635 -99.200 -91.000 PHE 123 1.000 71.328 27.769 28.113 -99.200 -91.000 PHE 126 1.000 69.093 41.502 37.337 -99.200 -91.000 TRP 130 1.040 78.023 38.338 37.782 -99.200 -91.000 TRP6 130 1.020 77.284 38.615 40.010 -99.200 -91.000 HIS 136 0.900 74.996 36.793 29.626 -99.200 -91.000 PHE 152 1.000 69.585 33.268 25.024 -99.200 -91.000 TYR 166 0.840 85.021 17.943 28.238 -99.200 -91.000 HIS 174 0.900 81.787 20.555 20.967 -99.200 -91.000 PHE 179 1.000 65.548 30.460 21.831 -99.200 -91.000 TYR 186 0.840 70.853 32.891 19.271 -99.200 -91.000 PHE 206 1.000 68.697 20.217 33.165 -99.200 -91.000 HIS 224 0.900 64.109 30.390 35.549 -99.200 -91.000 TRP 229 1.040 69.263 16.146 31.017 -99.200 -91.000 TRP6 229 1.020 69.434 15.577 33.310 -99.200 -91.000 PHE 231 1.000 75.364 13.207 31.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d3sC1 LYS 1 HA 0.02 -0.09 0.23 -0.75 4.32 3.74 2d3sC1 THR 2 H 0.03 0.20 0.17 -0.55 8.28 8.13 2d3sC1 THR 2 HA 0.03 0.29 1.10 -0.75 4.39 5.05 2d3sC1 THR 2 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 2d3sC1 THR 2 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 2d3sC1 ILE 3 H 0.03 0.70 0.38 -0.55 8.25 8.81 2d3sC1 ILE 3 HA 0.06 0.15 1.00 -0.75 4.18 4.64 2d3sC1 ILE 3 HB 0.11 0.01 -0.06 -0.04 1.89 1.91 2d3sC1 ILE 3 HG12 0.21 0.02 -0.08 -0.04 1.49 1.60 2d3sC1 ILE 3 HG13 0.18 -0.01 -0.24 -0.04 1.21 1.10 2d3sC1 ILE 3 HG23 0.17 0.02 0.05 -0.04 0.93 1.13 2d3sC1 ILE 3 HD13 0.16 -0.01 0.07 -0.04 0.88 1.06 2d3sC1 SER 4 H 0.04 0.28 0.24 -0.55 8.46 8.46 2d3sC1 SER 4 HA -0.19 0.43 0.99 -0.75 4.49 4.97 2d3sC1 SER 4 HB2 -0.14 0.02 0.14 -0.04 3.95 3.93 2d3sC1 SER 4 HB3 -0.10 -0.04 -0.04 -0.04 3.93 3.71 2d3sC1 PHE 5 H -0.53 0.56 0.44 -0.55 8.34 8.26 2d3sC1 PHE 5 HA -0.17 0.11 0.73 -0.75 4.62 4.53 2d3sC1 PHE 5 HB2 -0.28 0.01 0.10 -0.04 3.15 2.94 2d3sC1 PHE 5 HB3 -0.17 0.09 -0.05 -0.04 3.06 2.89 2d3sC1 PHE 5 HD2 -0.48 0.03 -0.29 -0.04 7.28 6.50 2d3sC1 PHE 5 HE2 -1.71 0.03 -0.15 -0.04 7.38 5.52 2d3sC1 PHE 5 HZ -1.16 0.01 -0.10 -0.04 7.32 6.03 2d3sC1 ASN 6 H -0.15 0.25 0.24 -0.55 8.53 8.32 2d3sC1 ASN 6 HA -0.02 0.21 1.10 -0.75 4.76 5.30 2d3sC1 ASN 6 HB2 -0.07 0.02 -0.09 -0.04 2.88 2.70 2d3sC1 ASN 6 HB3 -0.08 -0.01 0.08 -0.04 2.79 2.74 2d3sC1 ASN 6 HD21 -0.00 -0.00 -0.13 -0.04 7.03 6.85 2d3sC1 ASN 6 HD22 -0.04 -0.00 -0.10 -0.04 7.74 7.56 2d3sC1 PHE 7 H 0.21 0.47 0.15 -0.55 8.34 8.61 2d3sC1 PHE 7 HA 0.00 0.14 0.95 -0.75 4.62 4.96 2d3sC1 PHE 7 HB2 0.05 0.00 0.21 -0.04 3.15 3.38 2d3sC1 PHE 7 HB3 -0.46 0.09 -0.02 -0.04 3.06 2.63 2d3sC1 PHE 7 HD2 0.17 0.14 -0.02 -0.04 7.28 7.53 2d3sC1 PHE 7 HE2 -0.19 -0.05 -0.08 -0.04 7.38 7.02 2d3sC1 PHE 7 HZ 0.06 -0.02 -0.12 -0.04 7.32 7.19 2d3sC1 ASN 8 H 0.03 0.16 0.12 -0.55 8.53 8.30 2d3sC1 ASN 8 HA 0.03 0.05 0.60 -0.75 4.76 4.68 2d3sC1 ASN 8 HB2 0.04 -0.01 0.12 -0.04 2.88 2.98 2d3sC1 ASN 8 HB3 0.02 0.03 0.03 -0.04 2.79 2.83 2d3sC1 ASN 8 HD21 0.01 0.00 -0.01 -0.04 7.03 6.98 2d3sC1 ASN 8 HD22 0.02 0.02 0.01 -0.04 7.74 7.74 2d3sC1 GLN 9 H 0.01 0.11 0.11 -0.55 8.47 8.15 2d3sC1 GLN 9 HA -0.14 0.39 0.75 -0.75 4.36 4.61 2d3sC1 GLN 9 HB2 -0.17 -0.10 -0.10 -0.04 2.15 1.75 2d3sC1 GLN 9 HB3 -0.12 0.06 0.08 -0.04 2.02 2.00 2d3sC1 GLN 9 HG2 -0.04 0.03 -0.05 -0.04 2.40 2.30 2d3sC1 GLN 9 HG3 -0.02 0.24 -0.49 -0.04 2.39 2.08 2d3sC1 GLN 9 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 2d3sC1 GLN 9 HE22 -0.01 0.04 -0.06 -0.04 7.69 7.62 2d3sC1 PHE 10 H 0.06 0.56 0.21 -0.55 8.34 8.62 2d3sC1 PHE 10 HA 0.24 0.07 0.93 -0.75 4.62 5.10 2d3sC1 PHE 10 HB2 0.03 0.06 -0.14 -0.04 3.15 3.07 2d3sC1 PHE 10 HB3 0.05 -0.02 -0.11 -0.04 3.06 2.94 2d3sC1 PHE 10 HD2 -0.00 0.03 0.01 -0.04 7.28 7.28 2d3sC1 PHE 10 HE2 -0.20 -0.01 -0.36 -0.04 7.38 6.76 2d3sC1 PHE 10 HZ 0.22 -0.01 -0.27 -0.04 7.32 7.22 2d3sC1 HIS 11 H 0.51 0.11 0.06 -0.55 8.41 8.54 2d3sC1 HIS 11 HA 0.11 0.17 0.61 -0.75 4.63 4.77 2d3sC1 HIS 11 HB2 0.12 -0.00 -0.14 -0.04 3.26 3.20 2d3sC1 HIS 11 HB3 0.08 0.01 0.02 -0.04 3.20 3.27 2d3sC1 HIS 11 HD2 0.05 0.02 -0.03 -0.04 6.97 6.97 2d3sC1 HIS 11 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.67 2d3sC1 GLN 12 H 0.17 0.15 0.06 -0.55 8.47 8.30 2d3sC1 GLN 12 HA 0.09 0.04 0.41 -0.75 4.36 4.14 2d3sC1 GLN 12 HB2 0.08 0.01 0.21 -0.04 2.15 2.41 2d3sC1 GLN 12 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 2d3sC1 GLN 12 HG2 0.08 -0.03 0.08 -0.04 2.40 2.49 2d3sC1 GLN 12 HG3 0.06 0.00 0.06 -0.04 2.39 2.47 2d3sC1 GLN 12 HE21 0.03 0.01 -0.04 -0.04 6.97 6.94 2d3sC1 GLN 12 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 2d3sC1 ASN 13 H 0.09 0.17 0.23 -0.55 8.53 8.47 2d3sC1 ASN 13 HA 0.07 -0.08 0.45 -0.75 4.76 4.44 2d3sC1 GLU 14 H 0.13 0.07 0.14 -0.55 8.60 8.40 2d3sC1 GLU 14 HA 0.09 0.27 0.64 -0.75 4.29 4.53 2d3sC1 GLU 14 HB2 0.29 -0.21 0.10 -0.04 2.09 2.23 2d3sC1 GLU 14 HB3 0.19 0.10 0.15 -0.04 1.99 2.38 2d3sC1 GLU 14 HG2 0.49 0.07 0.07 -0.04 2.34 2.92 2d3sC1 GLU 14 HG3 0.27 0.03 -0.10 -0.04 2.34 2.49 2d3sC1 GLU 15 H 0.05 0.03 -0.05 -0.55 8.60 8.10 2d3sC1 GLU 15 HA 0.00 0.08 0.32 -0.75 4.29 3.94 2d3sC1 GLU 15 HB2 0.01 0.35 0.17 -0.04 2.09 2.57 2d3sC1 GLU 15 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.11 2d3sC1 GLU 15 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.27 2d3sC1 GLU 15 HG3 0.02 0.04 -0.35 -0.04 2.34 2.02 2d3sC1 GLN 16 H 0.10 -0.19 -0.57 -0.55 8.47 7.26 2d3sC1 GLN 16 HA -0.12 0.19 0.70 -0.75 4.36 4.38 2d3sC1 GLN 16 HB2 0.39 -0.09 0.00 -0.04 2.15 2.41 2d3sC1 GLN 16 HB3 0.34 -0.01 0.04 -0.04 2.02 2.35 2d3sC1 GLN 16 HG2 0.05 0.19 -0.13 -0.04 2.40 2.47 2d3sC1 GLN 16 HG3 0.06 -0.01 0.02 -0.04 2.39 2.42 2d3sC1 GLN 16 HE21 -0.05 -0.01 0.02 -0.04 6.97 6.89 2d3sC1 GLN 16 HE22 -0.04 0.09 -0.12 -0.04 7.69 7.58 2d3sC1 LEU 17 H 0.06 -0.17 0.07 -0.55 8.37 7.78 2d3sC1 LEU 17 HA 0.00 0.34 0.98 -0.75 4.35 4.92 2d3sC1 LEU 17 HB2 0.03 -0.16 0.05 -0.04 1.64 1.51 2d3sC1 LEU 17 HB3 -0.02 0.07 -0.10 -0.04 1.64 1.55 2d3sC1 LEU 17 HG -0.05 -0.10 -0.14 -0.04 1.64 1.32 2d3sC1 LEU 17 HD13 -0.12 0.00 -0.09 -0.04 0.93 0.68 2d3sC1 LEU 17 HD23 0.08 0.04 -0.20 -0.04 0.89 0.78 2d3sC1 LYS 18 H -0.01 0.77 0.24 -0.55 8.42 8.86 2d3sC1 LYS 18 HA -0.03 0.10 0.82 -0.75 4.32 4.46 2d3sC1 LYS 18 HB2 -0.06 0.03 -0.16 -0.04 1.87 1.63 2d3sC1 LYS 18 HB3 -0.03 -0.06 0.08 -0.04 1.79 1.74 2d3sC1 LYS 18 HG2 -0.03 0.04 -0.14 -0.04 1.46 1.29 2d3sC1 LYS 18 HG3 -0.04 -0.00 0.02 -0.04 1.46 1.39 2d3sC1 LYS 18 HD2 -0.06 0.05 -0.06 -0.04 1.69 1.58 2d3sC1 LYS 18 HD3 -0.04 -0.02 -0.09 -0.04 1.68 1.49 2d3sC1 LYS 18 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2d3sC1 LYS 18 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 2d3sC1 LEU 19 H -0.02 0.15 0.10 -0.55 8.37 8.05 2d3sC1 LEU 19 HA -0.03 0.23 1.00 -0.75 4.35 4.80 2d3sC1 LEU 19 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.62 2d3sC1 LEU 19 HB3 -0.03 0.20 -0.00 -0.04 1.64 1.77 2d3sC1 LEU 19 HG -0.07 0.01 -0.12 -0.04 1.64 1.43 2d3sC1 LEU 19 HD13 -0.03 -0.06 -0.26 -0.04 0.93 0.54 2d3sC1 LEU 19 HD23 -0.04 0.03 -0.20 -0.04 0.89 0.65 2d3sC1 GLN 20 H -0.02 0.59 0.40 -0.55 8.47 8.90 2d3sC1 GLN 20 HA -0.01 0.18 0.92 -0.75 4.36 4.69 2d3sC1 GLN 20 HB2 -0.00 -0.07 0.04 -0.04 2.15 2.07 2d3sC1 GLN 20 HB3 -0.01 -0.04 0.07 -0.04 2.02 1.99 2d3sC1 GLN 20 HG2 -0.01 0.10 -0.23 -0.04 2.40 2.22 2d3sC1 GLN 20 HG3 -0.00 -0.01 -0.50 -0.04 2.39 1.84 2d3sC1 GLN 20 HE21 -0.02 0.29 -0.01 -0.04 6.97 7.20 2d3sC1 GLN 20 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 2d3sC1 ARG 21 H -0.01 0.13 0.19 -0.55 8.46 8.22 2d3sC1 ARG 21 HA -0.01 0.03 0.42 -0.75 4.34 4.02 2d3sC1 ARG 21 HB2 -0.02 0.04 0.16 -0.04 1.90 2.04 2d3sC1 ARG 21 HB3 -0.01 0.14 0.39 -0.04 1.80 2.28 2d3sC1 ARG 21 HG2 -0.02 -0.10 -0.08 -0.04 1.67 1.43 2d3sC1 ARG 21 HG3 -0.02 0.03 -0.09 -0.04 1.67 1.54 2d3sC1 ARG 21 HD2 -0.02 -0.01 0.11 -0.04 3.22 3.26 2d3sC1 ARG 21 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 2d3sC1 ASP 22 H -0.01 0.61 0.58 -0.55 8.40 9.04 2d3sC1 ASP 22 HA 0.00 0.10 0.54 -0.75 4.63 4.52 2d3sC1 ASP 22 HB2 0.01 0.07 0.02 -0.04 2.71 2.77 2d3sC1 ASP 22 HB3 0.02 -0.11 0.07 -0.04 2.70 2.64 2d3sC1 ALA 23 H -0.01 0.22 -0.08 -0.55 8.40 7.98 2d3sC1 ALA 23 HA -0.03 0.18 0.44 -0.75 4.34 4.18 2d3sC1 ALA 23 HB3 -0.04 -0.11 0.08 -0.04 1.41 1.30 2d3sC1 ARG 24 H -0.04 0.76 0.31 -0.55 8.46 8.95 2d3sC1 ARG 24 HA -0.02 0.07 0.79 -0.75 4.34 4.43 2d3sC1 ARG 24 HB2 -0.00 0.23 -0.21 -0.04 1.90 1.88 2d3sC1 ARG 24 HB3 -0.00 -0.09 -0.03 -0.04 1.80 1.63 2d3sC1 ARG 24 HG2 0.01 -0.06 -0.06 -0.04 1.67 1.51 2d3sC1 ARG 24 HG3 0.00 0.00 -0.05 -0.04 1.67 1.59 2d3sC1 ARG 24 HD2 0.01 -0.07 0.01 -0.04 3.22 3.12 2d3sC1 ARG 24 HD3 -0.00 0.05 0.12 -0.04 3.22 3.35 2d3sC1 ILE 25 H -0.01 0.16 0.11 -0.55 8.25 7.96 2d3sC1 ILE 25 HA -0.02 0.18 0.86 -0.75 4.18 4.44 2d3sC1 ILE 25 HB 0.03 -0.07 0.07 -0.04 1.89 1.88 2d3sC1 ILE 25 HG12 -0.11 0.01 -0.15 -0.04 1.49 1.20 2d3sC1 ILE 25 HG13 -0.05 -0.05 -0.12 -0.04 1.21 0.96 2d3sC1 ILE 25 HG23 0.09 0.06 -0.40 -0.04 0.93 0.64 2d3sC1 ILE 25 HD13 0.06 -0.04 -0.05 -0.04 0.88 0.82 2d3sC1 SER 26 H 0.02 0.59 0.27 -0.55 8.46 8.79 2d3sC1 SER 26 HA 0.02 0.12 0.49 -0.75 4.49 4.36 2d3sC1 SER 26 HB2 0.02 -0.05 0.13 -0.04 3.95 4.01 2d3sC1 SER 26 HB3 0.02 0.13 0.11 -0.04 3.93 4.15 2d3sC1 SER 27 H 0.02 0.15 0.17 -0.55 8.46 8.26 2d3sC1 SER 27 HA 0.03 0.12 0.41 -0.75 4.49 4.29 2d3sC1 SER 27 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 2d3sC1 SER 27 HB3 0.02 0.03 0.15 -0.04 3.93 4.09 2d3sC1 ASN 28 H 0.02 -0.02 -0.39 -0.55 8.53 7.60 2d3sC1 ASN 28 HA 0.01 0.27 0.88 -0.75 4.76 5.16 2d3sC1 ASN 28 HB2 0.02 0.05 0.16 -0.04 2.88 3.07 2d3sC1 ASN 28 HB3 0.01 0.00 -0.01 -0.04 2.79 2.76 2d3sC1 ASN 28 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 2d3sC1 ASN 28 HD22 0.02 0.04 0.01 -0.04 7.74 7.77 2d3sC1 SER 29 H 0.03 0.39 -0.40 -0.55 8.46 7.93 2d3sC1 VAL 30 H 0.07 -0.02 -0.16 -0.55 8.24 7.58 2d3sC1 VAL 30 HA 0.21 0.36 1.11 -0.75 4.13 5.06 2d3sC1 VAL 30 HB 0.08 0.03 -0.09 -0.04 2.12 2.09 2d3sC1 VAL 30 HG13 0.06 0.02 -0.16 -0.04 0.97 0.85 2d3sC1 VAL 30 HG23 0.03 -0.04 -0.15 -0.04 0.95 0.75 2d3sC1 LEU 31 H 0.10 0.68 0.27 -0.55 8.37 8.87 2d3sC1 LEU 31 HA -0.19 0.07 0.61 -0.75 4.35 4.08 2d3sC1 LEU 31 HB2 -1.36 0.02 0.04 -0.04 1.64 0.30 2d3sC1 LEU 31 HB3 -0.52 0.01 0.27 -0.04 1.64 1.36 2d3sC1 LEU 31 HG -0.34 -0.03 -0.31 -0.04 1.64 0.91 2d3sC1 LEU 31 HD13 -0.33 0.01 -0.21 -0.04 0.93 0.36 2d3sC1 LEU 31 HD23 -0.71 -0.01 -0.09 -0.04 0.89 0.04 2d3sC1 GLU 32 H -0.07 0.79 0.33 -0.55 8.60 9.10 2d3sC1 GLU 32 HA -0.02 0.07 0.84 -0.75 4.29 4.42 2d3sC1 GLU 32 HB2 -0.01 0.10 0.23 -0.04 2.09 2.37 2d3sC1 GLU 32 HB3 0.01 0.09 0.04 -0.04 1.99 2.09 2d3sC1 GLU 32 HG2 0.01 -0.06 -0.15 -0.04 2.34 2.09 2d3sC1 GLU 32 HG3 -0.00 0.09 -0.04 -0.04 2.34 2.34 2d3sC1 LEU 33 H -0.03 0.58 0.19 -0.55 8.37 8.57 2d3sC1 LEU 33 HA -0.05 -0.02 0.28 -0.75 4.35 3.81 2d3sC1 LEU 33 HB2 0.02 0.01 0.05 -0.04 1.64 1.68 2d3sC1 LEU 33 HB3 -0.03 0.05 -0.12 -0.04 1.64 1.50 2d3sC1 LEU 33 HG -0.15 0.06 -0.07 -0.04 1.64 1.44 2d3sC1 LEU 33 HD13 -0.11 -0.01 -0.19 -0.04 0.93 0.58 2d3sC1 LEU 33 HD23 -0.12 -0.00 -0.24 -0.04 0.89 0.49 2d3sC1 THR 34 H 0.08 0.06 -0.14 -0.55 8.28 7.73 2d3sC1 THR 34 HA 0.05 0.20 0.74 -0.75 4.39 4.62 2d3sC1 THR 34 HB 0.13 0.04 -0.07 -0.04 4.32 4.37 2d3sC1 THR 34 HG23 0.08 -0.04 -0.48 -0.04 1.22 0.74 2d3sC1 LYS 35 H 0.06 0.06 0.04 -0.55 8.42 8.02 2d3sC1 LYS 35 HA 0.04 0.08 0.37 -0.75 4.32 4.06 2d3sC1 LYS 35 HB2 0.05 -0.02 0.14 -0.04 1.87 2.01 2d3sC1 LYS 35 HB3 0.08 -0.00 0.06 -0.04 1.79 1.88 2d3sC1 LYS 35 HG2 0.05 -0.05 -0.12 -0.04 1.46 1.31 2d3sC1 LYS 35 HG3 0.04 0.05 0.01 -0.04 1.46 1.52 2d3sC1 LYS 35 HD2 0.04 0.02 0.02 -0.04 1.69 1.72 2d3sC1 LYS 35 HD3 0.07 0.02 -0.03 -0.04 1.68 1.69 2d3sC1 LYS 35 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2d3sC1 LYS 35 HE3 0.05 -0.04 -0.05 -0.04 2.99 2.91 2d3sC1 VAL 36 H 0.04 0.25 0.08 -0.55 8.24 8.05 2d3sC1 VAL 36 HA 0.05 0.19 0.62 -0.75 4.13 4.24 2d3sC1 VAL 36 HB 0.02 0.06 -0.18 -0.04 2.12 1.99 2d3sC1 VAL 36 HG13 0.02 0.02 0.03 -0.04 0.97 1.00 2d3sC1 VAL 36 HG23 0.01 -0.05 -0.46 -0.04 0.95 0.41 2d3sC1 VAL 37 H 0.05 0.71 0.17 -0.55 8.24 8.62 2d3sC1 VAL 37 HA 0.03 0.12 0.97 -0.75 4.13 4.49 2d3sC1 VAL 37 HB 0.03 0.00 0.00 -0.04 2.12 2.12 2d3sC1 VAL 37 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.86 2d3sC1 VAL 37 HG23 0.05 0.04 0.02 -0.04 0.95 1.01 2d3sC1 ASN 38 H 0.02 0.17 0.14 -0.55 8.53 8.32 2d3sC1 ASN 38 HA 0.02 0.02 0.32 -0.75 4.76 4.37 2d3sC1 ASN 38 HB2 0.02 0.15 -0.15 -0.04 2.88 2.86 2d3sC1 ASN 38 HB3 0.02 0.03 0.18 -0.04 2.79 2.97 2d3sC1 ASN 38 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 2d3sC1 ASN 38 HD22 0.02 0.04 -0.08 -0.04 7.74 7.68 2d3sC1 GLY 39 H 0.02 0.06 -0.37 -0.55 8.43 7.59 2d3sC1 GLY 39 HA2 0.00 -0.03 0.15 -0.51 4.01 3.62 2d3sC1 GLY 39 HA3 0.00 0.09 0.36 -0.51 4.01 3.95 2d3sC1 VAL 40 H 0.03 0.37 -0.59 -0.55 8.24 7.50 2d3sC1 VAL 40 HA 0.00 0.22 0.92 -0.75 4.13 4.52 2d3sC1 VAL 40 HB 0.07 0.08 0.03 -0.04 2.12 2.25 2d3sC1 VAL 40 HG13 0.24 0.00 -0.18 -0.04 0.97 0.99 2d3sC1 VAL 40 HG23 0.05 0.02 -0.21 -0.04 0.95 0.78 2d3sC1 PRO 41 HA 0.07 0.16 0.77 -0.51 4.44 4.93 2d3sC1 PRO 41 HB2 0.08 0.12 -0.03 -0.04 2.28 2.42 2d3sC1 PRO 41 HB3 0.01 -0.06 -0.13 -0.04 2.02 1.81 2d3sC1 PRO 41 HG2 0.16 0.04 -0.01 -0.04 2.03 2.17 2d3sC1 PRO 41 HG3 -0.04 0.00 -0.05 -0.04 2.03 1.89 2d3sC1 PRO 41 HD2 -0.06 0.10 0.19 -0.04 3.68 3.87 2d3sC1 PRO 41 HD3 -0.05 0.12 0.04 -0.04 3.65 3.72 2d3sC1 THR 42 H 0.12 0.35 0.20 -0.55 8.28 8.40 2d3sC1 THR 42 HA 0.13 0.18 0.85 -0.75 4.39 4.80 2d3sC1 THR 42 HB 0.23 -0.04 0.08 -0.04 4.32 4.54 2d3sC1 THR 42 HG23 0.09 -0.01 -0.10 -0.04 1.22 1.15 2d3sC1 TRP 43 H 0.43 0.06 0.09 -0.55 7.97 8.01 2d3sC1 TRP 43 HA 0.03 0.10 0.60 -0.75 4.62 4.59 2d3sC1 TRP 43 HB2 -0.01 0.04 0.11 -0.04 3.23 3.33 2d3sC1 TRP 43 HB3 -0.00 0.17 0.08 -0.04 3.23 3.43 2d3sC1 TRP 43 HD1 -0.00 -0.07 -0.16 -0.04 7.22 6.95 2d3sC1 TRP 43 HE1 -0.01 -0.00 -0.09 -0.04 10.20 10.06 2d3sC1 TRP 43 HE3 -0.03 0.21 -0.31 -0.04 7.59 7.42 2d3sC1 TRP 43 HZ2 -0.02 0.01 -0.05 -0.04 7.44 7.34 2d3sC1 TRP 43 HZ3 -0.02 -0.09 -0.17 -0.04 7.13 6.80 2d3sC1 TRP 43 HH2 -0.02 0.04 -0.05 -0.04 7.19 7.11 2d3sC1 ASN 44 H -0.17 0.74 0.18 -0.55 8.53 8.73 2d3sC1 ASN 44 HA -0.33 -0.01 0.39 -0.75 4.76 4.06 2d3sC1 ASN 44 HB2 -1.31 -0.06 0.00 -0.04 2.88 1.47 2d3sC1 ASN 44 HB3 -0.41 0.12 -0.07 -0.04 2.79 2.38 2d3sC1 ASN 44 HD21 -0.16 -0.01 0.07 -0.04 7.03 6.89 2d3sC1 ASN 44 HD22 -0.16 0.02 0.05 -0.04 7.74 7.61 2d3sC1 SER 45 H 0.00 0.08 -0.26 -0.55 8.46 7.74 2d3sC1 SER 45 HA -0.01 0.22 1.08 -0.75 4.49 5.03 2d3sC1 SER 45 HB2 0.08 0.20 -0.11 -0.04 3.95 4.08 2d3sC1 SER 45 HB3 0.09 0.02 0.07 -0.04 3.93 4.07 2d3sC1 THR 46 H -0.01 0.29 0.27 -0.55 8.28 8.29 2d3sC1 THR 46 HA -0.01 0.29 0.98 -0.75 4.39 4.90 2d3sC1 THR 46 HB -0.03 -0.02 0.05 -0.04 4.32 4.27 2d3sC1 THR 46 HG23 -0.03 0.06 -0.15 -0.04 1.22 1.06 2d3sC1 GLY 47 H -0.02 0.58 0.32 -0.55 8.43 8.76 2d3sC1 GLY 47 HA2 -0.02 0.06 0.83 -0.51 4.01 4.38 2d3sC1 GLY 47 HA3 -0.01 0.38 0.49 -0.51 4.01 4.37 2d3sC1 ARG 48 H -0.01 0.45 0.40 -0.55 8.46 8.75 2d3sC1 ARG 48 HA 0.02 0.22 1.05 -0.75 4.34 4.87 2d3sC1 ARG 48 HB2 0.03 -0.07 -0.06 -0.04 1.90 1.76 2d3sC1 ARG 48 HB3 0.12 0.16 0.08 -0.04 1.80 2.12 2d3sC1 ARG 48 HG2 -0.09 0.08 -0.11 -0.04 1.67 1.52 2d3sC1 ARG 48 HG3 -0.03 -0.20 -0.41 -0.04 1.67 0.99 2d3sC1 ARG 48 HD2 -0.03 -0.12 -0.11 -0.04 3.22 2.92 2d3sC1 ARG 48 HD3 0.02 -0.02 -0.17 -0.04 3.22 3.01 2d3sC1 ALA 49 H 0.06 0.65 0.27 -0.55 8.40 8.84 2d3sC1 ALA 49 HA -0.02 0.22 0.92 -0.75 4.34 4.70 2d3sC1 ALA 49 HB3 -0.08 -0.03 -0.03 -0.04 1.41 1.23 2d3sC1 LEU 50 H -0.00 0.75 0.29 -0.55 8.37 8.87 2d3sC1 LEU 50 HA -0.06 0.22 1.10 -0.75 4.35 4.86 2d3sC1 LEU 50 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 2d3sC1 LEU 50 HB3 -0.06 0.13 -0.05 -0.04 1.64 1.62 2d3sC1 LEU 50 HG -0.02 0.02 -0.16 -0.04 1.64 1.43 2d3sC1 LEU 50 HD13 -0.07 0.01 -0.36 -0.04 0.93 0.47 2d3sC1 LEU 50 HD23 0.05 -0.04 -0.24 -0.04 0.89 0.62 2d3sC1 TYR 51 H 0.18 0.61 0.35 -0.55 8.29 8.88 2d3sC1 TYR 51 HA -0.04 0.05 0.63 -0.75 4.56 4.44 2d3sC1 TYR 51 HB2 -0.01 -0.03 0.12 -0.04 3.06 3.09 2d3sC1 TYR 51 HB3 -0.09 0.01 0.22 -0.04 2.98 3.08 2d3sC1 TYR 51 HD2 -0.36 0.13 0.01 -0.04 7.15 6.89 2d3sC1 TYR 51 HE2 -0.26 -0.01 -0.02 -0.04 6.85 6.52 2d3sC1 ALA 52 H -0.46 0.84 0.31 -0.55 8.40 8.54 2d3sC1 ALA 52 HA -0.18 0.00 0.20 -0.75 4.34 3.61 2d3sC1 ALA 52 HB3 -0.25 -0.04 -0.13 -0.04 1.41 0.95 2d3sC1 LYS 53 H -1.04 0.01 -0.19 -0.55 8.42 6.66 2d3sC1 LYS 53 HA -0.13 0.19 0.80 -0.75 4.32 4.43 2d3sC1 LYS 53 HB2 0.03 -0.08 0.04 -0.04 1.87 1.83 2d3sC1 LYS 53 HB3 0.03 0.12 0.00 -0.04 1.79 1.90 2d3sC1 LYS 53 HG2 -0.30 -0.07 -0.03 -0.04 1.46 1.03 2d3sC1 LYS 53 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 2d3sC1 LYS 53 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 2d3sC1 LYS 53 HD3 -0.10 0.10 -0.07 -0.04 1.68 1.56 2d3sC1 LYS 53 HE2 -0.10 0.01 -0.04 -0.04 2.99 2.82 2d3sC1 LYS 53 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.87 2d3sC1 PRO 54 HA 0.01 0.24 0.63 -0.51 4.44 4.81 2d3sC1 PRO 54 HB2 -0.01 -0.03 -0.06 -0.04 2.28 2.14 2d3sC1 PRO 54 HB3 -0.03 0.00 0.02 -0.04 2.02 1.97 2d3sC1 PRO 54 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.04 2d3sC1 PRO 54 HG3 -0.02 0.01 0.05 -0.04 2.03 2.02 2d3sC1 PRO 54 HD2 -0.03 0.02 0.25 -0.04 3.68 3.88 2d3sC1 PRO 54 HD3 -0.05 0.20 0.21 -0.04 3.65 3.97 2d3sC1 VAL 55 H 0.03 0.70 0.34 -0.55 8.24 8.76 2d3sC1 VAL 55 HA 0.09 0.15 0.92 -0.75 4.13 4.53 2d3sC1 VAL 55 HB 0.15 0.02 -0.09 -0.04 2.12 2.16 2d3sC1 VAL 55 HG13 0.12 0.03 -0.17 -0.04 0.97 0.90 2d3sC1 VAL 55 HG23 0.02 0.01 -0.13 -0.04 0.95 0.81 2d3sC1 GLN 56 H 0.06 0.15 0.07 -0.55 8.47 8.21 2d3sC1 GLN 56 HA 0.01 0.25 0.83 -0.75 4.36 4.70 2d3sC1 GLN 56 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.09 2d3sC1 GLN 56 HB3 0.03 -0.03 0.11 -0.04 2.02 2.10 2d3sC1 GLN 56 HG2 0.01 -0.08 -0.30 -0.04 2.40 1.99 2d3sC1 GLN 56 HG3 -0.09 0.18 0.02 -0.04 2.39 2.46 2d3sC1 GLN 56 HE21 -0.12 -0.11 0.03 -0.04 6.97 6.74 2d3sC1 GLN 56 HE22 -0.22 0.15 0.12 -0.04 7.69 7.69 2d3sC1 VAL 57 H 0.10 0.64 0.35 -0.55 8.24 8.78 2d3sC1 VAL 57 HA 0.21 0.12 0.75 -0.75 4.13 4.46 2d3sC1 VAL 57 HB 0.27 -0.10 -0.03 -0.04 2.12 2.23 2d3sC1 VAL 57 HG13 0.15 0.00 -0.17 -0.04 0.97 0.90 2d3sC1 VAL 57 HG23 0.32 0.02 -0.13 -0.04 0.95 1.11 2d3sC1 TRP 58 H 0.10 0.38 0.16 -0.55 7.97 8.06 2d3sC1 TRP 58 HA 0.07 0.13 0.57 -0.75 4.62 4.64 2d3sC1 TRP 58 HB2 0.06 0.13 0.01 -0.04 3.23 3.39 2d3sC1 TRP 58 HB3 0.08 -0.02 -0.09 -0.04 3.23 3.16 2d3sC1 TRP 58 HD1 0.05 -0.01 -0.36 -0.04 7.22 6.85 2d3sC1 TRP 58 HE1 0.03 0.39 -0.37 -0.04 10.20 10.22 2d3sC1 TRP 58 HE3 0.04 0.07 -0.41 -0.04 7.59 7.25 2d3sC1 TRP 58 HZ2 0.02 0.05 -0.01 -0.04 7.44 7.46 2d3sC1 TRP 58 HZ3 0.03 -0.01 -0.10 -0.04 7.13 7.01 2d3sC1 TRP 58 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.13 2d3sC1 ASP 59 H 0.32 0.70 0.15 -0.55 8.40 9.03 2d3sC1 ASP 59 HA -0.19 0.14 0.97 -0.75 4.63 4.80 2d3sC1 ASP 59 HB2 0.03 0.15 -0.11 -0.04 2.71 2.73 2d3sC1 ASP 59 HB3 0.09 -0.10 0.13 -0.04 2.70 2.78 2d3sC1 SER 60 H -0.31 0.22 0.15 -0.55 8.46 7.98 2d3sC1 SER 60 HA 0.27 0.15 0.45 -0.75 4.49 4.61 2d3sC1 SER 60 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 2d3sC1 SER 60 HB3 -0.36 0.04 0.10 -0.04 3.93 3.67 2d3sC1 THR 61 H -0.02 0.06 -0.12 -0.55 8.28 7.65 2d3sC1 THR 61 HA 0.03 0.13 0.45 -0.75 4.39 4.24 2d3sC1 THR 61 HB 0.01 -0.00 0.04 -0.04 4.32 4.32 2d3sC1 THR 61 HG23 0.01 0.01 -0.03 -0.04 1.22 1.18 2d3sC1 THR 62 H 0.07 0.02 -0.26 -0.55 8.28 7.55 2d3sC1 THR 62 HA 0.05 0.27 0.94 -0.75 4.39 4.90 2d3sC1 THR 62 HB 0.06 0.02 0.09 -0.04 4.32 4.45 2d3sC1 THR 62 HG23 0.04 -0.00 -0.09 -0.04 1.22 1.13 2d3sC1 GLY 63 H 0.17 0.40 0.04 -0.55 8.43 8.50 2d3sC1 GLY 63 HA2 0.28 0.02 0.32 -0.51 4.01 4.12 2d3sC1 GLY 63 HA3 0.12 0.09 0.51 -0.51 4.01 4.23 2d3sC1 ASN 64 H 0.14 -0.08 -0.47 -0.55 8.53 7.57 2d3sC1 ASN 64 HA 0.10 0.11 0.44 -0.75 4.76 4.66 2d3sC1 ASN 64 HB2 0.11 -0.07 0.03 -0.04 2.88 2.91 2d3sC1 ASN 64 HB3 0.10 0.02 -0.05 -0.04 2.79 2.82 2d3sC1 ASN 64 HD21 0.05 0.04 -0.05 -0.04 7.03 7.02 2d3sC1 ASN 64 HD22 0.07 0.03 -0.16 -0.04 7.74 7.65 2d3sC1 VAL 65 H 0.11 0.17 0.23 -0.55 8.24 8.20 2d3sC1 VAL 65 HA 0.28 0.19 1.09 -0.75 4.13 4.94 2d3sC1 VAL 65 HB 0.13 -0.06 0.12 -0.04 2.12 2.27 2d3sC1 VAL 65 HG13 0.26 0.06 0.05 -0.04 0.97 1.30 2d3sC1 VAL 65 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 2d3sC1 ALA 66 H 0.26 0.91 0.35 -0.55 8.40 9.37 2d3sC1 ALA 66 HA 0.15 0.15 0.79 -0.75 4.34 4.68 2d3sC1 ALA 66 HB3 0.21 -0.02 -0.04 -0.04 1.41 1.52 2d3sC1 SER 67 H 0.11 0.48 0.46 -0.55 8.46 8.97 2d3sC1 SER 67 HA 0.11 0.16 0.97 -0.75 4.49 4.97 2d3sC1 SER 67 HB2 0.01 0.02 0.30 -0.04 3.95 4.24 2d3sC1 SER 67 HB3 -0.05 0.08 0.26 -0.04 3.93 4.17 2d3sC1 PHE 68 H -0.23 0.39 0.44 -0.55 8.34 8.38 2d3sC1 PHE 68 HA -0.14 0.19 0.97 -0.75 4.62 4.88 2d3sC1 PHE 68 HB2 -0.45 0.13 0.14 -0.04 3.15 2.93 2d3sC1 PHE 68 HB3 0.00 -0.00 -0.20 -0.04 3.06 2.82 2d3sC1 PHE 68 HD2 0.06 0.04 -0.35 -0.04 7.28 6.99 2d3sC1 PHE 68 HE2 0.02 0.00 -0.16 -0.04 7.38 7.20 2d3sC1 PHE 68 HZ 0.14 -0.00 -0.15 -0.04 7.32 7.26 2d3sC1 GLU 69 H -0.16 0.81 0.48 -0.55 8.60 9.19 2d3sC1 GLU 69 HA -0.02 0.30 1.14 -0.75 4.29 4.95 2d3sC1 GLU 69 HB2 -0.10 -0.04 -0.04 -0.04 2.09 1.87 2d3sC1 GLU 69 HB3 -0.11 -0.04 0.13 -0.04 1.99 1.93 2d3sC1 GLU 69 HG2 -0.05 0.02 -0.19 -0.04 2.34 2.08 2d3sC1 GLU 69 HG3 -0.08 0.01 -0.00 -0.04 2.34 2.22 2d3sC1 THR 70 H 0.06 0.73 0.44 -0.55 8.28 8.97 2d3sC1 THR 70 HA 0.05 0.22 1.11 -0.75 4.39 5.02 2d3sC1 THR 70 HB 0.34 -0.04 -0.04 -0.04 4.32 4.54 2d3sC1 THR 70 HG23 -0.20 0.01 0.00 -0.04 1.22 0.99 2d3sC1 ARG 71 H 0.26 0.60 0.42 -0.55 8.46 9.20 2d3sC1 ARG 71 HA 0.07 0.36 1.15 -0.75 4.34 5.16 2d3sC1 ARG 71 HB2 0.10 -0.09 0.12 -0.04 1.90 1.99 2d3sC1 ARG 71 HB3 0.05 0.04 0.09 -0.04 1.80 1.94 2d3sC1 ARG 71 HG2 -0.01 0.05 0.04 -0.04 1.67 1.71 2d3sC1 ARG 71 HG3 0.01 -0.09 -0.38 -0.04 1.67 1.17 2d3sC1 ARG 71 HD2 -0.00 -0.03 -0.07 -0.04 3.22 3.08 2d3sC1 ARG 71 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 2d3sC1 PHE 72 H -0.14 0.53 0.41 -0.55 8.34 8.59 2d3sC1 PHE 72 HA 0.27 0.07 0.53 -0.75 4.62 4.73 2d3sC1 PHE 72 HB2 0.24 0.19 0.31 -0.04 3.15 3.85 2d3sC1 PHE 72 HB3 0.59 0.00 0.10 -0.04 3.06 3.71 2d3sC1 PHE 72 HD2 0.20 0.00 -0.35 -0.04 7.28 7.09 2d3sC1 PHE 72 HE2 0.04 -0.01 -0.16 -0.04 7.38 7.21 2d3sC1 PHE 72 HZ 0.41 0.01 -0.13 -0.04 7.32 7.57 2d3sC1 SER 73 H 0.31 0.34 0.40 -0.55 8.46 8.96 2d3sC1 SER 73 HA -0.10 0.52 1.26 -0.75 4.49 5.42 2d3sC1 SER 73 HB2 0.09 -0.10 0.19 -0.04 3.95 4.09 2d3sC1 SER 73 HB3 0.00 0.01 0.11 -0.04 3.93 4.01 2d3sC1 PHE 74 H -0.33 0.42 0.44 -0.55 8.34 8.32 2d3sC1 PHE 74 HA 0.04 0.19 1.07 -0.75 4.62 5.17 2d3sC1 PHE 74 HB2 0.02 0.08 0.09 -0.04 3.15 3.30 2d3sC1 PHE 74 HB3 0.14 -0.02 -0.20 -0.04 3.06 2.93 2d3sC1 PHE 74 HD2 -0.01 0.00 -0.36 -0.04 7.28 6.87 2d3sC1 PHE 74 HE2 -0.51 -0.01 -0.17 -0.04 7.38 6.66 2d3sC1 PHE 74 HZ -0.29 0.00 -0.15 -0.04 7.32 6.85 2d3sC1 SER 75 H 0.33 0.55 0.31 -0.55 8.46 9.11 2d3sC1 SER 75 HA 0.17 0.25 0.80 -0.75 4.49 4.96 2d3sC1 SER 75 HB2 0.07 -0.00 -0.23 -0.04 3.95 3.75 2d3sC1 SER 75 HB3 0.09 -0.12 -0.00 -0.04 3.93 3.86 2d3sC1 ILE 76 H 0.25 0.30 0.07 -0.55 8.25 8.33 2d3sC1 ILE 76 HA 0.05 0.33 0.87 -0.75 4.18 4.67 2d3sC1 ILE 76 HB 0.28 -0.06 0.07 -0.04 1.89 2.14 2d3sC1 ILE 76 HG12 0.14 0.16 0.01 -0.04 1.49 1.76 2d3sC1 ILE 76 HG13 0.31 -0.12 -0.35 -0.04 1.21 1.00 2d3sC1 ILE 76 HG23 0.05 0.04 -0.19 -0.04 0.93 0.80 2d3sC1 ILE 76 HD13 0.18 -0.00 -0.10 -0.04 0.88 0.91 2d3sC1 ARG 77 H -0.03 0.14 0.15 -0.55 8.46 8.16 2d3sC1 ARG 77 HA -0.01 0.06 0.99 -0.75 4.34 4.62 2d3sC1 ARG 77 HB2 -0.01 0.03 -0.02 -0.04 1.90 1.86 2d3sC1 ARG 77 HB3 -0.05 -0.02 0.11 -0.04 1.80 1.80 2d3sC1 ARG 77 HG2 -0.08 0.03 -0.24 -0.04 1.67 1.34 2d3sC1 ARG 77 HG3 -0.04 0.01 -0.04 -0.04 1.67 1.56 2d3sC1 ARG 77 HD2 -0.05 0.04 -0.05 -0.04 3.22 3.12 2d3sC1 ARG 77 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 2d3sC1 GLN 78 H -0.03 0.18 0.04 -0.55 8.47 8.11 2d3sC1 GLN 78 HA -0.05 0.23 0.96 -0.75 4.36 4.74 2d3sC1 GLN 78 HB2 -0.00 -0.03 0.14 -0.04 2.15 2.22 2d3sC1 GLN 78 HB3 0.02 0.13 0.00 -0.04 2.02 2.13 2d3sC1 GLN 78 HG2 0.04 0.07 -0.10 -0.04 2.40 2.37 2d3sC1 GLN 78 HG3 0.02 -0.15 -0.36 -0.04 2.39 1.85 2d3sC1 GLN 78 HE21 0.06 0.06 -0.07 -0.04 6.97 6.98 2d3sC1 GLN 78 HE22 0.09 -0.05 -0.18 -0.04 7.69 7.51 2d3sC1 PRO 79 HA -0.22 0.08 0.51 -0.51 4.44 4.31 2d3sC1 PRO 79 HB2 -1.24 0.05 -0.03 -0.04 2.28 1.01 2d3sC1 PRO 79 HB3 -0.39 0.03 0.08 -0.04 2.02 1.70 2d3sC1 PRO 79 HG2 -0.41 0.08 0.05 -0.04 2.03 1.71 2d3sC1 PRO 79 HG3 -0.23 -0.02 -0.06 -0.04 2.03 1.69 2d3sC1 PRO 79 HD2 -0.35 0.14 0.18 -0.04 3.68 3.62 2d3sC1 PRO 79 HD3 -0.16 0.34 0.08 -0.04 3.65 3.87 2d3sC1 PHE 80 H -0.25 0.18 -0.12 -0.55 8.34 7.60 2d3sC1 PHE 80 HA -0.01 0.16 0.86 -0.75 4.62 4.86 2d3sC1 PHE 80 HB2 -0.00 0.21 0.26 -0.04 3.15 3.58 2d3sC1 PHE 80 HB3 -0.03 -0.08 0.07 -0.04 3.06 2.98 2d3sC1 PHE 80 HD2 -0.01 0.07 -0.03 -0.04 7.28 7.26 2d3sC1 PHE 80 HE2 -0.02 0.11 -0.04 -0.04 7.38 7.38 2d3sC1 PHE 80 HZ -0.03 0.00 -0.05 -0.04 7.32 7.20 2d3sC1 PRO 81 HA 0.06 0.11 0.45 -0.51 4.44 4.55 2d3sC1 PRO 81 HB2 0.02 0.04 -0.03 -0.04 2.28 2.27 2d3sC1 PRO 81 HB3 0.01 0.04 0.03 -0.04 2.02 2.07 2d3sC1 PRO 81 HG2 0.03 -0.17 0.15 -0.04 2.03 2.00 2d3sC1 PRO 81 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2d3sC1 PRO 81 HD2 0.08 0.09 0.27 -0.04 3.68 4.08 2d3sC1 PRO 81 HD3 0.00 0.28 -0.20 -0.04 3.65 3.69 2d3sC1 ARG 82 H 0.05 0.06 -0.03 -0.55 8.46 7.98 2d3sC1 ARG 82 HA 0.01 0.03 0.27 -0.75 4.34 3.88 2d3sC1 ARG 82 HB2 0.02 -0.05 0.08 -0.04 1.90 1.91 2d3sC1 ARG 82 HB3 -0.02 0.02 -0.04 -0.04 1.80 1.71 2d3sC1 ARG 82 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 2d3sC1 ARG 82 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.62 2d3sC1 ARG 82 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 2d3sC1 ARG 82 HD3 -0.00 0.04 0.05 -0.04 3.22 3.27 2d3sC1 PRO 83 HA -0.19 0.05 0.47 -0.51 4.44 4.26 2d3sC1 PRO 83 HB2 -0.25 -0.08 0.01 -0.04 2.28 1.92 2d3sC1 PRO 83 HB3 -0.33 -0.00 0.03 -0.04 2.02 1.67 2d3sC1 PRO 83 HG2 -0.11 -0.10 -0.04 -0.04 2.03 1.73 2d3sC1 PRO 83 HG3 -0.12 0.01 -0.00 -0.04 2.03 1.88 2d3sC1 PRO 83 HD2 0.03 0.28 -0.32 -0.04 3.68 3.63 2d3sC1 PRO 83 HD3 -0.01 -0.03 -0.04 -0.04 3.65 3.53 2d3sC1 HIS 84 H -0.00 0.08 -0.17 -0.55 8.41 7.77 2d3sC1 HIS 84 HA 0.08 0.18 0.44 -0.75 4.63 4.57 2d3sC1 HIS 84 HB2 0.21 0.02 0.05 -0.04 3.26 3.51 2d3sC1 HIS 84 HB3 0.08 0.21 0.18 -0.04 3.20 3.63 2d3sC1 HIS 84 HD2 0.11 0.07 -0.08 -0.04 6.97 7.03 2d3sC1 HIS 84 HE1 0.08 -0.06 -0.04 -0.04 7.75 7.69 2d3sC1 PRO 85 HA 0.19 0.10 0.56 -0.51 4.44 4.77 2d3sC1 PRO 85 HB2 0.12 -0.02 -0.08 -0.04 2.28 2.26 2d3sC1 PRO 85 HB3 0.10 0.02 0.05 -0.04 2.02 2.15 2d3sC1 PRO 85 HG2 0.07 -0.04 0.05 -0.04 2.03 2.06 2d3sC1 PRO 85 HG3 0.10 0.17 0.05 -0.04 2.03 2.31 2d3sC1 PRO 85 HD2 0.12 0.10 0.19 -0.04 3.68 4.05 2d3sC1 PRO 85 HD3 0.12 0.30 0.17 -0.04 3.65 4.20 2d3sC1 ALA 86 H 0.16 0.25 -0.06 -0.55 8.40 8.21 2d3sC1 ALA 86 HA 0.18 0.06 0.33 -0.75 4.34 4.16 2d3sC1 ALA 86 HB3 -0.09 0.03 -0.16 -0.04 1.41 1.14 2d3sC1 ASP 87 H 0.21 0.73 0.42 -0.55 8.40 9.22 2d3sC1 ASP 87 HA 0.14 0.00 0.33 -0.75 4.63 4.35 2d3sC1 ASP 87 HB2 0.00 0.20 -0.12 -0.04 2.71 2.75 2d3sC1 ASP 87 HB3 -0.04 0.04 -0.21 -0.04 2.70 2.45 2d3sC1 GLY 88 H 0.13 0.24 0.27 -0.55 8.43 8.53 2d3sC1 GLY 88 HA2 0.29 0.02 0.32 -0.51 4.01 4.12 2d3sC1 GLY 88 HA3 0.27 0.27 0.99 -0.51 4.01 5.03 2d3sC1 LEU 89 H -0.01 0.39 0.32 -0.55 8.37 8.53 2d3sC1 LEU 89 HA -0.18 0.28 1.19 -0.75 4.35 4.89 2d3sC1 LEU 89 HB2 -0.08 0.07 0.09 -0.04 1.64 1.68 2d3sC1 LEU 89 HB3 -0.16 -0.08 -0.07 -0.04 1.64 1.29 2d3sC1 LEU 89 HG -0.17 -0.02 0.06 -0.04 1.64 1.47 2d3sC1 LEU 89 HD13 -0.07 0.01 -0.36 -0.04 0.93 0.46 2d3sC1 LEU 89 HD23 -0.37 -0.01 -0.13 -0.04 0.89 0.33 2d3sC1 VAL 90 H -0.05 0.69 0.44 -0.55 8.24 8.77 2d3sC1 VAL 90 HA 0.06 0.24 1.06 -0.75 4.13 4.73 2d3sC1 VAL 90 HB -0.08 0.06 -0.19 -0.04 2.12 1.88 2d3sC1 VAL 90 HG13 -0.72 -0.05 -0.37 -0.04 0.97 -0.20 2d3sC1 VAL 90 HG23 -0.12 0.01 -0.28 -0.04 0.95 0.52 2d3sC1 PHE 91 H 0.27 0.65 0.38 -0.55 8.34 9.09 2d3sC1 PHE 91 HA -0.35 0.24 1.00 -0.75 4.62 4.76 2d3sC1 PHE 91 HB2 -0.12 -0.03 0.06 -0.04 3.15 3.02 2d3sC1 PHE 91 HB3 0.19 -0.06 0.22 -0.04 3.06 3.37 2d3sC1 PHE 91 HD2 -0.66 -0.06 -0.08 -0.04 7.28 6.44 2d3sC1 PHE 91 HE2 0.02 -0.03 -0.12 -0.04 7.38 7.20 2d3sC1 PHE 91 HZ 0.05 -0.02 -0.09 -0.04 7.32 7.22 2d3sC1 PHE 92 H -0.75 0.65 0.29 -0.55 8.34 7.98 2d3sC1 PHE 92 HA -0.27 0.24 1.15 -0.75 4.62 4.99 2d3sC1 PHE 92 HB2 -0.11 0.07 -0.06 -0.04 3.15 3.01 2d3sC1 PHE 92 HB3 -0.19 -0.08 -0.34 -0.04 3.06 2.40 2d3sC1 PHE 92 HD2 -0.20 0.03 -0.39 -0.04 7.28 6.68 2d3sC1 PHE 92 HE2 -0.16 0.07 -0.42 -0.04 7.38 6.84 2d3sC1 PHE 92 HZ -0.13 -0.02 -0.30 -0.04 7.32 6.83 2d3sC1 ILE 93 H 0.06 0.66 0.37 -0.55 8.25 8.80 2d3sC1 ILE 93 HA -0.39 0.32 1.00 -0.75 4.18 4.36 2d3sC1 ILE 93 HB 0.01 -0.09 0.14 -0.04 1.89 1.91 2d3sC1 ILE 93 HG12 -0.29 0.04 -0.12 -0.04 1.49 1.07 2d3sC1 ILE 93 HG13 -0.16 -0.05 -0.31 -0.04 1.21 0.66 2d3sC1 ILE 93 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.70 2d3sC1 ILE 93 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 2d3sC1 ALA 94 H -0.14 0.54 0.31 -0.55 8.40 8.56 2d3sC1 ALA 94 HA 0.15 0.19 0.81 -0.75 4.34 4.74 2d3sC1 ALA 94 HB3 0.20 0.00 -0.07 -0.04 1.41 1.50 2d3sC1 PRO 95 HA -0.00 0.15 0.56 -0.51 4.44 4.63 2d3sC1 PRO 95 HB2 -0.08 0.03 0.02 -0.04 2.28 2.21 2d3sC1 PRO 95 HB3 0.00 0.00 0.16 -0.04 2.02 2.14 2d3sC1 PRO 95 HG2 0.09 0.00 0.15 -0.04 2.03 2.23 2d3sC1 PRO 95 HG3 0.08 0.00 0.15 -0.04 2.03 2.22 2d3sC1 PRO 95 HD2 -0.07 0.05 0.20 -0.04 3.68 3.82 2d3sC1 PRO 95 HD3 0.15 0.43 0.29 -0.04 3.65 4.47 2d3sC1 PRO 96 HA -0.08 0.05 0.47 -0.51 4.44 4.37 2d3sC1 PRO 96 HB2 -0.05 0.02 -0.03 -0.04 2.28 2.17 2d3sC1 PRO 96 HB3 -0.05 0.02 -0.09 -0.04 2.02 1.87 2d3sC1 PRO 96 HG2 -0.04 0.01 -0.00 -0.04 2.03 1.96 2d3sC1 PRO 96 HG3 -0.03 -0.01 -0.05 -0.04 2.03 1.90 2d3sC1 PRO 96 HD2 -0.02 0.05 0.26 -0.04 3.68 3.92 2d3sC1 PRO 96 HD3 -0.03 0.32 0.16 -0.04 3.65 4.06 2d3sC1 ASN 97 H -0.07 0.12 0.09 -0.55 8.53 8.12 2d3sC1 ASN 97 HA -0.06 0.02 0.29 -0.75 4.76 4.25 2d3sC1 ASN 97 HB2 -0.05 0.21 -0.01 -0.04 2.88 2.98 2d3sC1 ASN 97 HB3 -0.04 -0.04 0.14 -0.04 2.79 2.80 2d3sC1 ASN 97 HD21 -0.03 -0.02 -0.08 -0.04 7.03 6.85 2d3sC1 ASN 97 HD22 -0.03 0.02 -0.10 -0.04 7.74 7.59 2d3sC1 THR 98 H -0.14 0.07 -0.28 -0.55 8.28 7.38 2d3sC1 THR 98 HA -0.16 0.11 0.50 -0.75 4.39 4.09 2d3sC1 THR 98 HB -0.81 0.02 0.02 -0.04 4.32 3.51 2d3sC1 THR 98 HG23 -0.70 0.08 -0.14 -0.04 1.22 0.42 2d3sC1 GLN 99 H 0.03 0.18 0.07 -0.55 8.47 8.21 2d3sC1 GLN 99 HA -0.01 0.14 0.77 -0.75 4.36 4.51 2d3sC1 GLN 99 HB2 0.02 0.03 -0.06 -0.04 2.15 2.10 2d3sC1 GLN 99 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.96 2d3sC1 GLN 99 HG2 -0.01 0.04 -0.18 -0.04 2.40 2.20 2d3sC1 GLN 99 HG3 -0.01 0.04 -0.19 -0.04 2.39 2.20 2d3sC1 GLN 99 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 2d3sC1 GLN 99 HE22 0.00 0.04 -0.05 -0.04 7.69 7.64 2d3sC1 THR 100 H -0.01 0.03 0.04 -0.55 8.28 7.80 2d3sC1 THR 100 HA -0.03 0.16 0.31 -0.75 4.39 4.08 2d3sC1 THR 100 HB -0.03 -0.06 0.05 -0.04 4.32 4.24 2d3sC1 THR 100 HG23 -0.04 0.09 -0.17 -0.04 1.22 1.06 2d3sC1 GLY 101 H -0.07 0.68 -0.09 -0.55 8.43 8.41 2d3sC1 GLY 101 HA2 -0.11 0.06 0.30 -0.51 4.01 3.75 2d3sC1 GLY 101 HA3 -0.15 0.01 -0.28 -0.51 4.01 3.08 2d3sC1 GLU 102 H -0.14 0.88 0.28 -0.55 8.60 9.07 2d3sC1 GLU 102 HA -0.04 0.03 0.44 -0.75 4.29 3.97 2d3sC1 GLU 102 HB2 -0.18 0.05 0.15 -0.04 2.09 2.07 2d3sC1 GLU 102 HB3 0.06 -0.02 -0.02 -0.04 1.99 1.97 2d3sC1 GLU 102 HG2 0.06 -0.02 -0.03 -0.04 2.34 2.32 2d3sC1 GLU 102 HG3 0.06 -0.10 0.01 -0.04 2.34 2.26 2d3sC1 GLY 103 H -0.00 0.07 0.05 -0.55 8.43 8.00 2d3sC1 GLY 103 HA2 -0.01 0.16 0.35 -0.51 4.01 4.00 2d3sC1 GLY 103 HA3 -0.04 0.03 0.30 -0.51 4.01 3.79 2d3sC1 GLY 104 H -0.08 0.27 0.04 -0.55 8.43 8.12 2d3sC1 GLY 104 HA2 -0.15 0.15 0.21 -0.51 4.01 3.71 2d3sC1 GLY 104 HA3 -0.13 -0.03 0.34 -0.51 4.01 3.69 2d3sC1 GLY 105 H -0.23 0.12 0.12 -0.55 8.43 7.89 2d3sC1 GLY 105 HA2 -0.41 0.10 0.29 -0.51 4.01 3.47 2d3sC1 GLY 105 HA3 -0.16 0.01 0.30 -0.51 4.01 3.65 2d3sC1 TYR 106 H -0.18 0.43 -0.70 -0.55 8.29 7.28 2d3sC1 TYR 106 HA -0.18 0.15 0.62 -0.75 4.56 4.39 2d3sC1 TYR 106 HB2 -0.05 0.30 -0.16 -0.04 3.06 3.11 2d3sC1 TYR 106 HB3 0.00 -0.17 0.11 -0.04 2.98 2.89 2d3sC1 TYR 106 HD2 -0.13 0.03 -0.09 -0.04 7.15 6.91 2d3sC1 TYR 106 HE2 -0.35 -0.01 -0.07 -0.04 6.85 6.37 2d3sC1 PHE 107 H -0.35 0.52 -0.41 -0.55 8.34 7.55 2d3sC1 PHE 107 HA -0.06 0.02 0.04 -0.75 4.62 3.87 2d3sC1 PHE 107 HB2 -0.10 0.09 -0.31 -0.04 3.15 2.79 2d3sC1 PHE 107 HB3 -0.09 0.00 -0.19 -0.04 3.06 2.74 2d3sC1 PHE 107 HD2 -0.02 0.04 -0.37 -0.04 7.28 6.89 2d3sC1 PHE 107 HE2 0.08 0.03 -0.28 -0.04 7.38 7.18 2d3sC1 PHE 107 HZ 0.11 -0.02 -0.12 -0.04 7.32 7.25 2d3sC1 GLY 108 H 0.03 0.37 -0.71 -0.55 8.43 7.58 2d3sC1 GLY 108 HA2 -0.04 0.14 -0.22 -0.51 4.01 3.37 2d3sC1 GLY 108 HA3 -0.06 0.08 0.43 -0.51 4.01 3.94 2d3sC1 ILE 109 H -0.09 0.44 -0.17 -0.55 8.25 7.87 2d3sC1 ILE 109 HA -0.32 0.23 0.85 -0.75 4.18 4.18 2d3sC1 ILE 109 HB -0.88 0.02 -0.16 -0.04 1.89 0.83 2d3sC1 ILE 109 HG12 -0.13 0.17 -0.13 -0.04 1.49 1.36 2d3sC1 ILE 109 HG13 -0.49 -0.03 -0.33 -0.04 1.21 0.33 2d3sC1 ILE 109 HG23 -0.92 0.01 -0.36 -0.04 0.93 -0.39 2d3sC1 ILE 109 HD13 -0.52 -0.02 -0.32 -0.04 0.88 -0.02 2d3sC1 TYR 110 H -0.03 0.15 0.04 -0.55 8.29 7.91 2d3sC1 TYR 110 HA -0.29 0.25 0.78 -0.75 4.56 4.55 2d3sC1 TYR 110 HB2 -0.03 0.04 -0.03 -0.04 3.06 2.99 2d3sC1 TYR 110 HB3 -0.31 -0.08 0.06 -0.04 2.98 2.62 2d3sC1 TYR 110 HD2 -0.47 0.02 -0.12 -0.04 7.15 6.54 2d3sC1 TYR 110 HE2 -0.21 0.07 -0.03 -0.04 6.85 6.64 2d3sC1 ASN 111 H -0.94 0.27 0.02 -0.55 8.53 7.33 2d3sC1 ASN 111 HA -0.39 0.08 0.83 -0.75 4.76 4.52 2d3sC1 ASN 111 HB2 -0.27 0.08 -0.21 -0.04 2.88 2.44 2d3sC1 ASN 111 HB3 -0.50 0.12 -0.04 -0.04 2.79 2.33 2d3sC1 ASN 111 HD21 -0.10 -0.01 -0.13 -0.04 7.03 6.75 2d3sC1 ASN 111 HD22 -0.13 0.31 -0.13 -0.04 7.74 7.74 2d3sC1 PRO 112 HA -0.37 0.11 0.37 -0.51 4.44 4.04 2d3sC1 PRO 112 HB2 -0.14 0.01 0.00 -0.04 2.28 2.11 2d3sC1 PRO 112 HB3 -0.09 0.06 0.04 -0.04 2.02 1.99 2d3sC1 PRO 112 HG2 -0.19 0.02 0.01 -0.04 2.03 1.83 2d3sC1 PRO 112 HG3 -0.10 0.04 -0.02 -0.04 2.03 1.91 2d3sC1 PRO 112 HD2 -0.27 0.09 0.12 -0.04 3.68 3.58 2d3sC1 PRO 112 HD3 -0.48 0.16 -0.16 -0.04 3.65 3.13 2d3sC1 LEU 113 H -0.19 0.03 -0.29 -0.55 8.37 7.38 2d3sC1 SER 114 H -0.19 0.15 -0.45 -0.55 8.46 7.43 2d3sC1 SER 114 HA -0.09 0.12 0.47 -0.75 4.49 4.23 2d3sC1 SER 114 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 2d3sC1 SER 114 HB3 -0.05 0.06 -0.11 -0.04 3.93 3.78 2d3sC1 PRO 115 HA -0.49 -0.08 0.49 -0.51 4.44 3.85 2d3sC1 PRO 115 HB2 -0.12 0.01 -0.00 -0.04 2.28 2.12 2d3sC1 PRO 115 HB3 -0.31 -0.01 0.05 -0.04 2.02 1.70 2d3sC1 PRO 115 HG2 -0.17 -0.01 0.03 -0.04 2.03 1.84 2d3sC1 PRO 115 HG3 -0.53 -0.04 -0.07 -0.04 2.03 1.35 2d3sC1 PRO 115 HD2 -0.12 0.06 0.09 -0.04 3.68 3.67 2d3sC1 PRO 115 HD3 -0.18 0.24 -0.16 -0.04 3.65 3.50 2d3sC1 TYR 116 H -0.60 0.15 0.25 -0.55 8.29 7.54 2d3sC1 TYR 116 HA 0.02 0.17 0.86 -0.75 4.56 4.86 2d3sC1 TYR 116 HB2 0.05 0.07 0.13 -0.04 3.06 3.27 2d3sC1 TYR 116 HB3 0.01 0.02 0.04 -0.04 2.98 3.00 2d3sC1 TYR 116 HD2 0.08 0.12 -0.15 -0.04 7.15 7.16 2d3sC1 TYR 116 HE2 -0.07 -0.02 -0.05 -0.04 6.85 6.67 2d3sC1 PRO 117 HA 0.05 0.01 0.56 -0.51 4.44 4.55 2d3sC1 PRO 117 HB2 0.07 0.11 0.05 -0.04 2.28 2.47 2d3sC1 PRO 117 HB3 0.05 0.02 0.17 -0.04 2.02 2.22 2d3sC1 PRO 117 HG2 0.14 -0.02 0.14 -0.04 2.03 2.26 2d3sC1 PRO 117 HG3 0.10 0.05 0.14 -0.04 2.03 2.28 2d3sC1 PRO 117 HD2 0.19 0.07 0.28 -0.04 3.68 4.18 2d3sC1 PRO 117 HD3 0.11 0.13 0.20 -0.04 3.65 4.06 2d3sC1 PHE 118 H -0.17 0.12 0.26 -0.55 8.34 8.00 2d3sC1 PHE 118 HA 0.12 0.22 0.56 -0.75 4.62 4.78 2d3sC1 PHE 118 HB2 0.22 0.03 0.02 -0.04 3.15 3.38 2d3sC1 PHE 118 HB3 0.28 0.22 -0.24 -0.04 3.06 3.28 2d3sC1 PHE 118 HD2 0.10 0.16 -0.45 -0.04 7.28 7.05 2d3sC1 PHE 118 HE2 0.12 0.00 -0.35 -0.04 7.38 7.12 2d3sC1 PHE 118 HZ 0.04 -0.13 -0.61 -0.04 7.32 6.58 2d3sC1 VAL 119 H 0.27 0.59 0.35 -0.55 8.24 8.91 2d3sC1 VAL 119 HA 0.10 0.27 1.03 -0.75 4.13 4.79 2d3sC1 VAL 119 HB 0.11 -0.01 0.11 -0.04 2.12 2.29 2d3sC1 VAL 119 HG13 0.13 -0.01 -0.13 -0.04 0.97 0.93 2d3sC1 VAL 119 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 2d3sC1 ALA 120 H 0.23 0.61 0.35 -0.55 8.40 9.04 2d3sC1 ALA 120 HA 0.20 0.21 0.86 -0.75 4.34 4.85 2d3sC1 ALA 120 HB3 0.21 -0.00 -0.19 -0.04 1.41 1.39 2d3sC1 VAL 121 H 0.24 0.67 0.37 -0.55 8.24 8.98 2d3sC1 VAL 121 HA 0.05 0.26 1.08 -0.75 4.13 4.76 2d3sC1 VAL 121 HB 0.33 -0.07 0.19 -0.04 2.12 2.52 2d3sC1 VAL 121 HG13 -0.12 0.01 -0.08 -0.04 0.97 0.74 2d3sC1 VAL 121 HG23 0.25 -0.00 -0.10 -0.04 0.95 1.06 2d3sC1 GLU 122 H -0.13 0.64 0.32 -0.55 8.60 8.89 2d3sC1 GLU 122 HA -0.24 0.23 1.10 -0.75 4.29 4.62 2d3sC1 GLU 122 HB2 -0.48 0.02 -0.14 -0.04 2.09 1.45 2d3sC1 GLU 122 HB3 -0.23 -0.01 -0.17 -0.04 1.99 1.54 2d3sC1 GLU 122 HG2 0.02 0.05 -0.04 -0.04 2.34 2.34 2d3sC1 GLU 122 HG3 -0.00 -0.07 -0.06 -0.04 2.34 2.16 2d3sC1 PHE 123 H -0.10 0.69 0.22 -0.55 8.34 8.60 2d3sC1 PHE 123 HA 0.20 0.18 0.78 -0.75 4.62 5.03 2d3sC1 PHE 123 HB2 -0.12 -0.04 0.22 -0.04 3.15 3.16 2d3sC1 PHE 123 HB3 0.15 -0.03 0.02 -0.04 3.06 3.15 2d3sC1 PHE 123 HD2 -0.06 0.05 -0.14 -0.04 7.28 7.09 2d3sC1 PHE 123 HE2 0.15 -0.01 -0.16 -0.04 7.38 7.32 2d3sC1 PHE 123 HZ 0.09 -0.01 -0.16 -0.04 7.32 7.21 2d3sC1 ASP 124 H 0.03 0.68 0.16 -0.55 8.40 8.71 2d3sC1 ASP 124 HA 0.20 0.12 0.82 -0.75 4.63 5.02 2d3sC1 ASP 124 HB2 0.05 -0.02 -0.02 -0.04 2.71 2.69 2d3sC1 ASP 124 HB3 -0.82 0.01 0.05 -0.04 2.70 1.90 2d3sC1 THR 125 H 0.19 0.60 0.33 -0.55 8.28 8.84 2d3sC1 THR 125 HA -0.03 0.14 0.96 -0.75 4.39 4.70 2d3sC1 THR 125 HB 0.10 0.02 -0.10 -0.04 4.32 4.31 2d3sC1 THR 125 HG23 0.16 -0.00 -0.29 -0.04 1.22 1.05 2d3sC1 PHE 126 H 0.17 0.14 0.16 -0.55 8.34 8.26 2d3sC1 PHE 126 HA -0.07 0.30 0.94 -0.75 4.62 5.04 2d3sC1 PHE 126 HB2 -0.05 0.07 0.09 -0.04 3.15 3.22 2d3sC1 PHE 126 HB3 -0.09 -0.11 0.09 -0.04 3.06 2.91 2d3sC1 PHE 126 HD2 -0.25 0.08 -0.21 -0.04 7.28 6.86 2d3sC1 PHE 126 HE2 -0.84 -0.03 -0.11 -0.04 7.38 6.36 2d3sC1 PHE 126 HZ -0.32 -0.00 -0.05 -0.04 7.32 6.91 2d3sC1 ARG 127 H -0.87 0.21 0.04 -0.55 8.46 7.29 2d3sC1 ARG 127 HA -0.24 0.14 0.64 -0.75 4.34 4.13 2d3sC1 ARG 127 HB2 -0.23 -0.04 -0.00 -0.04 1.90 1.59 2d3sC1 ARG 127 HB3 -0.45 -0.05 0.16 -0.04 1.80 1.42 2d3sC1 ARG 127 HG2 -0.27 0.01 -0.17 -0.04 1.67 1.19 2d3sC1 ARG 127 HG3 -0.17 0.14 -0.24 -0.04 1.67 1.37 2d3sC1 ARG 127 HD2 -0.11 -0.10 -0.16 -0.04 3.22 2.82 2d3sC1 ARG 127 HD3 -0.15 -0.08 -0.06 -0.04 3.22 2.89 2d3sC1 ASN 128 H -0.35 0.21 0.09 -0.55 8.53 7.93 2d3sC1 ASN 128 HA -0.41 0.08 0.44 -0.75 4.76 4.12 2d3sC1 ASN 128 HB2 -1.21 0.10 0.05 -0.04 2.88 1.78 2d3sC1 ASN 128 HB3 -2.60 -0.16 0.09 -0.04 2.79 0.08 2d3sC1 ASN 128 HD21 -0.29 -0.13 0.02 -0.04 7.03 6.59 2d3sC1 ASN 128 HD22 -0.74 -0.02 0.05 -0.04 7.74 6.99 2d3sC1 THR 129 H -0.76 0.08 0.12 -0.55 8.28 7.17 2d3sC1 THR 129 HA -0.22 0.17 0.38 -0.75 4.39 3.96 2d3sC1 THR 129 HB -0.04 0.05 0.02 -0.04 4.32 4.31 2d3sC1 THR 129 HG23 -0.12 0.00 0.06 -0.04 1.22 1.12 2d3sC1 TRP 130 H -0.72 -0.03 -0.19 -0.55 7.97 6.47 2d3sC1 TRP 130 HA -0.02 0.15 0.41 -0.75 4.62 4.41 2d3sC1 TRP 130 HB2 -0.01 0.03 0.08 -0.04 3.23 3.28 2d3sC1 TRP 130 HB3 -0.02 -0.04 0.01 -0.04 3.23 3.14 2d3sC1 TRP 130 HD1 0.02 0.09 -0.40 -0.04 7.22 6.89 2d3sC1 TRP 130 HE1 -0.05 0.10 -0.10 -0.04 10.20 10.11 2d3sC1 TRP 130 HE3 -0.04 0.03 -0.02 -0.04 7.59 7.52 2d3sC1 TRP 130 HZ2 -0.52 0.05 -0.12 -0.04 7.44 6.80 2d3sC1 TRP 130 HZ3 -0.07 0.02 -0.03 -0.04 7.13 7.01 2d3sC1 TRP 130 HH2 -0.66 -0.05 -0.07 -0.04 7.19 6.37 2d3sC1 ASP 131 H -0.28 0.36 -0.84 -0.55 8.40 7.08 2d3sC1 ASP 131 HA 0.11 0.22 0.98 -0.75 4.63 5.19 2d3sC1 ASP 131 HB2 -0.20 -0.00 0.01 -0.04 2.71 2.48 2d3sC1 ASP 131 HB3 0.13 0.28 -0.07 -0.04 2.70 3.00 2d3sC1 PRO 132 HA -0.03 0.09 0.50 -0.51 4.44 4.48 2d3sC1 PRO 132 HB2 -0.07 -0.03 0.06 -0.04 2.28 2.21 2d3sC1 PRO 132 HB3 -0.07 0.02 0.02 -0.04 2.02 1.94 2d3sC1 PRO 132 HG2 -0.54 0.16 -0.21 -0.04 2.03 1.39 2d3sC1 PRO 132 HG3 -0.38 0.00 -0.06 -0.04 2.03 1.54 2d3sC1 PRO 132 HD2 -0.09 0.04 0.11 -0.04 3.68 3.69 2d3sC1 PRO 132 HD3 -0.06 0.19 0.08 -0.04 3.65 3.82 2d3sC1 GLN 133 H -0.00 0.04 0.07 -0.55 8.47 8.03 2d3sC1 GLN 133 HA -0.01 0.01 0.33 -0.75 4.36 3.94 2d3sC1 GLN 133 HB2 -0.00 -0.05 0.11 -0.04 2.15 2.17 2d3sC1 GLN 133 HB3 0.02 -0.03 0.05 -0.04 2.02 2.02 2d3sC1 GLN 133 HG2 -0.01 0.25 -0.21 -0.04 2.40 2.39 2d3sC1 GLN 133 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.35 2d3sC1 GLN 133 HE21 0.01 -0.07 -0.02 -0.04 6.97 6.85 2d3sC1 GLN 133 HE22 -0.01 0.07 0.01 -0.04 7.69 7.71 2d3sC1 ILE 134 H -0.03 0.09 0.13 -0.55 8.25 7.88 2d3sC1 ILE 134 HA -0.01 0.16 0.64 -0.75 4.18 4.22 2d3sC1 ILE 134 HB -0.13 0.02 -0.15 -0.04 1.89 1.59 2d3sC1 ILE 134 HG12 -0.17 -0.15 -0.26 -0.04 1.49 0.86 2d3sC1 ILE 134 HG13 -0.10 -0.08 0.03 -0.04 1.21 1.02 2d3sC1 ILE 134 HG23 -0.14 0.02 -0.57 -0.04 0.93 0.20 2d3sC1 ILE 134 HD13 -0.07 0.05 -0.14 -0.04 0.88 0.68 2d3sC1 PRO 135 HA -0.26 0.24 0.48 -0.51 4.44 4.39 2d3sC1 PRO 135 HB2 -1.43 -0.04 -0.06 -0.04 2.28 0.70 2d3sC1 PRO 135 HB3 -0.39 0.04 0.06 -0.04 2.02 1.68 2d3sC1 PRO 135 HG2 -0.31 -0.18 0.11 -0.04 2.03 1.61 2d3sC1 PRO 135 HG3 -0.16 0.06 0.06 -0.04 2.03 1.94 2d3sC1 PRO 135 HD2 -0.29 0.27 0.43 -0.04 3.68 4.05 2d3sC1 PRO 135 HD3 -0.14 0.13 0.40 -0.04 3.65 4.00 2d3sC1 HIS 136 H -0.26 0.47 0.30 -0.55 8.41 8.37 2d3sC1 HIS 136 HA 0.17 0.00 0.70 -0.75 4.63 4.76 2d3sC1 HIS 136 HB2 0.09 0.06 -0.07 -0.04 3.26 3.30 2d3sC1 HIS 136 HB3 0.02 0.23 -0.16 -0.04 3.20 3.25 2d3sC1 HIS 136 HD2 0.09 -0.02 -0.62 -0.04 6.97 6.37 2d3sC1 HIS 136 HE1 0.05 0.00 -0.17 -0.04 7.75 7.59 2d3sC1 ILE 137 H 0.35 0.65 0.35 -0.55 8.25 9.05 2d3sC1 ILE 137 HA -0.04 0.27 0.91 -0.75 4.18 4.56 2d3sC1 ILE 137 HB 0.09 -0.05 0.03 -0.04 1.89 1.93 2d3sC1 ILE 137 HG12 0.03 -0.01 -0.08 -0.04 1.49 1.39 2d3sC1 ILE 137 HG13 0.23 -0.02 -0.08 -0.04 1.21 1.29 2d3sC1 ILE 137 HG23 -0.23 0.00 -0.07 -0.04 0.93 0.59 2d3sC1 ILE 137 HD13 0.06 -0.01 -0.19 -0.04 0.88 0.70 2d3sC1 GLY 138 H -0.11 0.48 0.37 -0.55 8.43 8.63 2d3sC1 GLY 138 HA2 0.07 0.28 0.88 -0.51 4.01 4.73 2d3sC1 GLY 138 HA3 0.13 0.02 0.30 -0.51 4.01 3.95 2d3sC1 ILE 139 H 0.05 0.47 0.28 -0.55 8.25 8.50 2d3sC1 ILE 139 HA 0.07 0.23 1.00 -0.75 4.18 4.73 2d3sC1 ILE 139 HB 0.06 -0.09 0.16 -0.04 1.89 1.98 2d3sC1 ILE 139 HG12 0.08 0.04 -0.10 -0.04 1.49 1.48 2d3sC1 ILE 139 HG13 0.06 -0.06 -0.28 -0.04 1.21 0.88 2d3sC1 ILE 139 HG23 0.08 0.00 -0.16 -0.04 0.93 0.81 2d3sC1 ILE 139 HD13 0.08 0.02 -0.23 -0.04 0.88 0.71 2d3sC1 ASP 140 H 0.12 0.82 0.33 -0.55 8.40 9.12 2d3sC1 ASP 140 HA 0.06 0.09 0.94 -0.75 4.63 4.97 2d3sC1 ASP 140 HB2 0.30 -0.09 0.01 -0.04 2.71 2.88 2d3sC1 ASP 140 HB3 0.22 0.52 -0.04 -0.04 2.70 3.36 2d3sC1 VAL 141 H -0.04 0.27 0.13 -0.55 8.24 8.05 2d3sC1 VAL 141 HA -0.12 0.24 1.13 -0.75 4.13 4.63 2d3sC1 VAL 141 HB -0.06 0.01 0.19 -0.04 2.12 2.23 2d3sC1 VAL 141 HG13 -0.06 0.00 -0.06 -0.04 0.97 0.81 2d3sC1 VAL 141 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.76 2d3sC1 ASN 142 H -0.68 0.97 0.30 -0.55 8.53 8.58 2d3sC1 ASN 142 HA -0.96 -0.01 0.41 -0.75 4.76 3.45 2d3sC1 ASN 142 HB2 -0.18 0.17 -0.10 -0.04 2.88 2.73 2d3sC1 ASN 142 HB3 -0.17 -0.01 0.14 -0.04 2.79 2.71 2d3sC1 ASN 142 HD21 -0.06 0.05 -0.01 -0.04 7.03 6.97 2d3sC1 ASN 142 HD22 -0.09 0.02 -0.10 -0.04 7.74 7.52 2d3sC1 SER 143 H -0.30 0.15 -0.87 -0.55 8.46 6.89 2d3sC1 SER 143 HA -0.07 0.13 0.55 -0.75 4.49 4.35 2d3sC1 SER 143 HB2 -0.22 -0.04 0.10 -0.04 3.95 3.75 2d3sC1 SER 143 HB3 -0.14 0.11 -0.25 -0.04 3.93 3.61 2d3sC1 VAL 144 H -0.29 0.14 0.03 -0.55 8.24 7.57 2d3sC1 VAL 144 HA 0.14 0.16 0.49 -0.75 4.13 4.16 2d3sC1 VAL 144 HB -0.49 -0.05 -0.01 -0.04 2.12 1.53 2d3sC1 VAL 144 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 2d3sC1 VAL 144 HG23 0.18 -0.00 -0.13 -0.04 0.95 0.96 2d3sC1 ILE 145 H -0.22 0.03 -0.26 -0.55 8.25 7.24 2d3sC1 ILE 145 HA 0.00 0.16 0.57 -0.75 4.18 4.15 2d3sC1 ILE 145 HB -0.10 -0.03 0.11 -0.04 1.89 1.84 2d3sC1 ILE 145 HG12 -0.16 0.05 -0.03 -0.04 1.49 1.31 2d3sC1 ILE 145 HG13 -0.42 -0.16 -0.03 -0.04 1.21 0.57 2d3sC1 ILE 145 HG23 0.03 0.06 -0.07 -0.04 0.93 0.92 2d3sC1 ILE 145 HD13 -0.07 0.01 -0.01 -0.04 0.88 0.76 2d3sC1 SER 146 H 0.10 0.22 -0.01 -0.55 8.46 8.23 2d3sC1 SER 146 HA 0.05 0.03 0.29 -0.75 4.49 4.10 2d3sC1 SER 146 HB2 0.04 -0.00 -0.10 -0.04 3.95 3.84 2d3sC1 SER 146 HB3 0.06 0.02 0.07 -0.04 3.93 4.03 2d3sC1 THR 147 H 0.03 0.47 0.39 -0.55 8.28 8.61 2d3sC1 THR 147 HA 0.01 0.10 0.55 -0.75 4.39 4.29 2d3sC1 THR 147 HB 0.01 -0.02 0.12 -0.04 4.32 4.38 2d3sC1 THR 147 HG23 0.00 -0.01 0.11 -0.04 1.22 1.28 2d3sC1 LYS 148 H 0.03 0.16 0.13 -0.55 8.42 8.19 2d3sC1 LYS 148 HA 0.02 0.20 0.80 -0.75 4.32 4.58 2d3sC1 LYS 148 HB2 0.03 0.00 -0.14 -0.04 1.87 1.72 2d3sC1 LYS 148 HB3 0.04 -0.08 -0.03 -0.04 1.79 1.68 2d3sC1 LYS 148 HG2 0.04 0.04 0.03 -0.04 1.46 1.52 2d3sC1 LYS 148 HG3 0.03 -0.00 0.04 -0.04 1.46 1.49 2d3sC1 LYS 148 HD2 0.03 -0.02 0.10 -0.04 1.69 1.76 2d3sC1 LYS 148 HD3 0.02 0.08 0.18 -0.04 1.68 1.92 2d3sC1 LYS 148 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 2d3sC1 LYS 148 HE3 0.03 0.06 0.12 -0.04 2.99 3.16 2d3sC1 THR 149 H 0.01 0.27 0.19 -0.55 8.28 8.20 2d3sC1 THR 149 HA 0.03 0.24 0.94 -0.75 4.39 4.85 2d3sC1 THR 149 HB -0.07 -0.05 -0.09 -0.04 4.32 4.07 2d3sC1 THR 149 HG23 -0.16 -0.00 -0.26 -0.04 1.22 0.75 2d3sC1 VAL 150 H 0.11 0.57 0.29 -0.55 8.24 8.66 2d3sC1 VAL 150 HA 0.09 0.18 0.87 -0.75 4.13 4.52 2d3sC1 VAL 150 HB 0.10 -0.04 -0.07 -0.04 2.12 2.07 2d3sC1 VAL 150 HG13 0.16 -0.01 -0.13 -0.04 0.97 0.94 2d3sC1 VAL 150 HG23 0.16 0.06 0.12 -0.04 0.95 1.25 2d3sC1 PRO 151 HA 0.16 0.22 0.91 -0.51 4.44 5.22 2d3sC1 PRO 151 HB2 0.06 0.06 -0.01 -0.04 2.28 2.35 2d3sC1 PRO 151 HB3 0.07 0.07 0.05 -0.04 2.02 2.17 2d3sC1 PRO 151 HG2 0.13 -0.01 0.07 -0.04 2.03 2.18 2d3sC1 PRO 151 HG3 0.08 0.01 0.06 -0.04 2.03 2.13 2d3sC1 PRO 151 HD2 0.12 0.07 0.28 -0.04 3.68 4.10 2d3sC1 PRO 151 HD3 0.07 0.14 0.14 -0.04 3.65 3.96 2d3sC1 PHE 152 H -0.15 0.61 0.15 -0.55 8.34 8.40 2d3sC1 PHE 152 HA -0.34 0.12 0.57 -0.75 4.62 4.21 2d3sC1 PHE 152 HB2 -1.53 -0.04 -0.04 -0.04 3.15 1.50 2d3sC1 PHE 152 HB3 -0.66 0.05 -0.35 -0.04 3.06 2.06 2d3sC1 PHE 152 HD2 0.13 0.03 -0.48 -0.04 7.28 6.92 2d3sC1 PHE 152 HE2 0.32 -0.01 -0.32 -0.04 7.38 7.33 2d3sC1 PHE 152 HZ 0.33 -0.01 -0.21 -0.04 7.32 7.38 2d3sC1 THR 153 H 0.25 0.17 0.05 -0.55 8.28 8.20 2d3sC1 THR 153 HA -0.05 0.20 0.93 -0.75 4.39 4.72 2d3sC1 THR 153 HB 0.21 -0.05 0.12 -0.04 4.32 4.56 2d3sC1 THR 153 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 2d3sC1 LEU 154 H -0.07 0.20 0.08 -0.55 8.37 8.03 2d3sC1 LEU 154 HA 0.05 0.04 0.35 -0.75 4.35 4.03 2d3sC1 LEU 154 HB2 0.14 0.05 0.01 -0.04 1.64 1.80 2d3sC1 LEU 154 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 2d3sC1 LEU 154 HG 0.02 -0.06 -0.45 -0.04 1.64 1.12 2d3sC1 LEU 154 HD13 0.45 -0.02 -0.07 -0.04 0.93 1.25 2d3sC1 LEU 154 HD23 0.10 0.03 -0.10 -0.04 0.89 0.88 2d3sC1 ASP 155 H -0.88 0.17 0.02 -0.55 8.40 7.16 2d3sC1 ASP 155 HA -0.24 0.18 0.73 -0.75 4.63 4.55 2d3sC1 ASP 155 HB2 -0.63 0.03 0.08 -0.04 2.71 2.16 2d3sC1 ASP 155 HB3 -0.46 -0.01 0.15 -0.04 2.70 2.34 2d3sC1 ASN 156 H -0.08 0.30 -0.12 -0.55 8.53 8.08 2d3sC1 ASN 156 HA -0.01 0.05 0.39 -0.75 4.76 4.44 2d3sC1 ASN 156 HB2 -0.03 0.06 0.13 -0.04 2.88 3.00 2d3sC1 ASN 156 HB3 -0.03 0.01 0.12 -0.04 2.79 2.85 2d3sC1 ASN 156 HD21 -0.03 0.35 0.10 -0.04 7.03 7.40 2d3sC1 ASN 156 HD22 -0.02 -0.00 0.05 -0.04 7.74 7.72 2d3sC1 GLY 157 H 0.02 0.52 0.36 -0.55 8.43 8.79 2d3sC1 GLY 157 HA2 0.01 -0.09 0.24 -0.51 4.01 3.67 2d3sC1 GLY 157 HA3 -0.01 0.06 0.46 -0.51 4.01 4.01 2d3sC1 GLY 158 H -0.02 0.75 -0.45 -0.55 8.43 8.17 2d3sC1 GLY 158 HA2 0.01 0.05 0.50 -0.51 4.01 4.06 2d3sC1 GLY 158 HA3 -0.01 -0.04 0.29 -0.51 4.01 3.74 2d3sC1 ILE 159 H 0.03 0.05 0.21 -0.55 8.25 7.99 2d3sC1 ILE 159 HA -0.03 0.28 0.89 -0.75 4.18 4.56 2d3sC1 ILE 159 HB 0.00 -0.08 0.17 -0.04 1.89 1.94 2d3sC1 ILE 159 HG12 0.01 0.04 -0.04 -0.04 1.49 1.46 2d3sC1 ILE 159 HG13 0.01 0.00 -0.06 -0.04 1.21 1.12 2d3sC1 ILE 159 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 2d3sC1 ILE 159 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.83 2d3sC1 ALA 160 H -0.32 0.51 0.44 -0.55 8.40 8.48 2d3sC1 ALA 160 HA -0.31 0.26 1.18 -0.75 4.34 4.71 2d3sC1 ALA 160 HB3 -1.15 -0.02 -0.01 -0.04 1.41 0.19 2d3sC1 ASN 161 H -0.35 0.99 0.49 -0.55 8.53 9.11 2d3sC1 ASN 161 HA -0.24 0.20 1.13 -0.75 4.76 5.10 2d3sC1 ASN 161 HB2 -0.15 -0.02 0.21 -0.04 2.88 2.88 2d3sC1 ASN 161 HB3 -0.13 0.02 0.02 -0.04 2.79 2.66 2d3sC1 ASN 161 HD21 -0.05 -0.02 -0.04 -0.04 7.03 6.88 2d3sC1 ASN 161 HD22 -0.07 -0.01 -0.02 -0.04 7.74 7.61 2d3sC1 VAL 162 H -0.38 0.68 0.45 -0.55 8.24 8.43 2d3sC1 VAL 162 HA -0.25 0.41 1.30 -0.75 4.13 4.84 2d3sC1 VAL 162 HB -1.40 -0.03 0.12 -0.04 2.12 0.77 2d3sC1 VAL 162 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.73 2d3sC1 VAL 162 HG23 -0.44 -0.01 -0.17 -0.04 0.95 0.29 2d3sC1 VAL 163 H -0.10 0.61 0.42 -0.55 8.24 8.62 2d3sC1 VAL 163 HA -0.06 0.24 1.10 -0.75 4.13 4.66 2d3sC1 VAL 163 HB -0.05 -0.06 0.18 -0.04 2.12 2.16 2d3sC1 VAL 163 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.77 2d3sC1 VAL 163 HG23 -0.06 -0.00 -0.16 -0.04 0.95 0.69 2d3sC1 ILE 164 H 0.00 0.73 0.38 -0.55 8.25 8.81 2d3sC1 ILE 164 HA 0.00 0.28 1.20 -0.75 4.18 4.91 2d3sC1 ILE 164 HB 0.05 -0.04 0.17 -0.04 1.89 2.04 2d3sC1 ILE 164 HG12 0.15 0.03 -0.03 -0.04 1.49 1.59 2d3sC1 ILE 164 HG13 0.08 -0.09 -0.34 -0.04 1.21 0.81 2d3sC1 ILE 164 HG23 0.21 0.00 -0.19 -0.04 0.93 0.92 2d3sC1 ILE 164 HD13 0.22 -0.00 -0.07 -0.04 0.88 0.99 2d3sC1 LYS 165 H -0.24 0.76 0.40 -0.55 8.42 8.78 2d3sC1 LYS 165 HA -0.23 0.26 1.22 -0.75 4.32 4.82 2d3sC1 LYS 165 HB2 -0.31 -0.04 -0.04 -0.04 1.87 1.43 2d3sC1 LYS 165 HB3 -1.13 -0.04 0.12 -0.04 1.79 0.70 2d3sC1 LYS 165 HG2 -0.25 -0.03 -0.09 -0.04 1.46 1.05 2d3sC1 LYS 165 HG3 -0.18 0.03 0.06 -0.04 1.46 1.32 2d3sC1 LYS 165 HD2 -0.10 -0.01 -0.05 -0.04 1.69 1.50 2d3sC1 LYS 165 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.53 2d3sC1 LYS 165 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 2d3sC1 LYS 165 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 2d3sC1 TYR 166 H -0.41 0.77 0.44 -0.55 8.29 8.54 2d3sC1 TYR 166 HA -0.23 0.32 1.13 -0.75 4.56 5.02 2d3sC1 TYR 166 HB2 -0.96 0.02 -0.06 -0.04 3.06 2.03 2d3sC1 TYR 166 HB3 -1.48 -0.11 0.24 -0.04 2.98 1.59 2d3sC1 TYR 166 HD2 -0.10 0.02 -0.06 -0.04 7.15 6.97 2d3sC1 TYR 166 HE2 0.03 0.11 -0.08 -0.04 6.85 6.88 2d3sC1 ASP 167 H -0.36 0.58 0.23 -0.55 8.40 8.30 2d3sC1 ASP 167 HA -0.23 0.12 0.92 -0.75 4.63 4.70 2d3sC1 ASP 167 HB2 -0.02 0.08 0.06 -0.04 2.71 2.78 2d3sC1 ASP 167 HB3 -0.13 -0.02 0.24 -0.04 2.70 2.75 2d3sC1 ALA 168 H -0.20 0.25 0.18 -0.55 8.40 8.08 2d3sC1 ALA 168 HA -0.29 0.09 0.41 -0.75 4.34 3.80 2d3sC1 ALA 168 HB3 0.04 0.06 -0.07 -0.04 1.41 1.40 2d3sC1 SER 169 H -0.10 0.06 -0.10 -0.55 8.46 7.77 2d3sC1 SER 169 HA -0.04 0.15 0.46 -0.75 4.49 4.30 2d3sC1 SER 169 HB2 -0.04 0.05 0.07 -0.04 3.95 4.00 2d3sC1 SER 169 HB3 -0.03 0.01 0.10 -0.04 3.93 3.97 2d3sC1 THR 170 H -0.14 0.08 -0.29 -0.55 8.28 7.39 2d3sC1 THR 170 HA -0.06 0.28 0.98 -0.75 4.39 4.84 2d3sC1 THR 170 HB -0.07 0.03 0.10 -0.04 4.32 4.33 2d3sC1 THR 170 HG23 -0.07 -0.01 -0.11 -0.04 1.22 1.00 2d3sC1 LYS 171 H -0.20 0.24 -0.03 -0.55 8.42 7.88 2d3sC1 LYS 171 HA -0.17 0.05 0.35 -0.75 4.32 3.80 2d3sC1 LYS 171 HB2 -0.01 0.22 -0.01 -0.04 1.87 2.03 2d3sC1 LYS 171 HB3 0.06 -0.08 0.09 -0.04 1.79 1.82 2d3sC1 LYS 171 HG2 0.04 -0.03 0.03 -0.04 1.46 1.47 2d3sC1 LYS 171 HG3 -0.02 0.07 -0.30 -0.04 1.46 1.17 2d3sC1 LYS 171 HD2 -0.01 0.03 -0.13 -0.04 1.69 1.55 2d3sC1 LYS 171 HD3 0.01 -0.09 -0.11 -0.04 1.68 1.46 2d3sC1 LYS 171 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2d3sC1 LYS 171 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.85 2d3sC1 ILE 172 H -0.18 0.05 -0.19 -0.55 8.25 7.37 2d3sC1 ILE 172 HA 0.03 0.23 0.82 -0.75 4.18 4.50 2d3sC1 ILE 172 HB -0.11 -0.11 0.08 -0.04 1.89 1.71 2d3sC1 ILE 172 HG12 -0.05 0.04 -0.15 -0.04 1.49 1.30 2d3sC1 ILE 172 HG13 -0.08 0.07 -0.23 -0.04 1.21 0.93 2d3sC1 ILE 172 HG23 -0.06 -0.01 -0.28 -0.04 0.93 0.54 2d3sC1 ILE 172 HD13 -0.12 -0.01 -0.05 -0.04 0.88 0.66 2d3sC1 LEU 173 H 0.15 0.83 0.40 -0.55 8.37 9.21 2d3sC1 LEU 173 HA 0.24 0.23 1.04 -0.75 4.35 5.11 2d3sC1 LEU 173 HB2 0.31 -0.03 0.03 -0.04 1.64 1.92 2d3sC1 LEU 173 HB3 0.17 0.02 0.21 -0.04 1.64 2.01 2d3sC1 LEU 173 HG 0.16 -0.01 -0.23 -0.04 1.64 1.52 2d3sC1 LEU 173 HD13 0.18 0.05 -0.11 -0.04 0.93 1.01 2d3sC1 LEU 173 HD23 0.16 -0.02 -0.12 -0.04 0.89 0.88 2d3sC1 HIS 174 H 0.07 0.58 0.33 -0.55 8.41 8.84 2d3sC1 HIS 174 HA 0.04 0.25 1.30 -0.75 4.63 5.47 2d3sC1 HIS 174 HB2 0.01 0.03 -0.03 -0.04 3.26 3.23 2d3sC1 HIS 174 HB3 0.01 -0.03 0.01 -0.04 3.20 3.14 2d3sC1 HIS 174 HD2 -0.02 0.01 -0.07 -0.04 6.97 6.85 2d3sC1 HIS 174 HE1 -0.11 -0.08 -0.07 -0.04 7.75 7.44 2d3sC1 VAL 175 H 0.12 0.74 0.45 -0.55 8.24 8.99 2d3sC1 VAL 175 HA 0.04 0.35 1.28 -0.75 4.13 5.05 2d3sC1 VAL 175 HB 0.12 0.00 0.08 -0.04 2.12 2.28 2d3sC1 VAL 175 HG13 0.10 0.03 -0.19 -0.04 0.97 0.88 2d3sC1 VAL 175 HG23 0.09 -0.02 -0.23 -0.04 0.95 0.74 2d3sC1 VAL 176 H 0.02 0.68 0.47 -0.55 8.24 8.85 2d3sC1 VAL 176 HA 0.04 0.31 1.21 -0.75 4.13 4.93 2d3sC1 VAL 176 HB -0.02 -0.09 0.17 -0.04 2.12 2.14 2d3sC1 VAL 176 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 2d3sC1 VAL 176 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 2d3sC1 LEU 177 H 0.04 0.76 0.37 -0.55 8.37 9.00 2d3sC1 LEU 177 HA -0.18 0.22 1.03 -0.75 4.35 4.66 2d3sC1 LEU 177 HB2 0.03 -0.00 -0.08 -0.04 1.64 1.55 2d3sC1 LEU 177 HB3 0.03 -0.02 0.11 -0.04 1.64 1.71 2d3sC1 LEU 177 HG -0.56 -0.03 -0.35 -0.04 1.64 0.67 2d3sC1 LEU 177 HD13 -0.63 0.01 -0.11 -0.04 0.93 0.16 2d3sC1 LEU 177 HD23 -0.83 -0.01 -0.17 -0.04 0.89 -0.16 2d3sC1 VAL 178 H -0.32 0.73 0.37 -0.55 8.24 8.47 2d3sC1 VAL 178 HA -0.12 0.36 1.12 -0.75 4.13 4.73 2d3sC1 VAL 178 HB -0.13 -0.02 0.12 -0.04 2.12 2.05 2d3sC1 VAL 178 HG13 -0.05 0.01 -0.22 -0.04 0.97 0.67 2d3sC1 VAL 178 HG23 -0.07 -0.01 -0.19 -0.04 0.95 0.64 2d3sC1 PHE 179 H 0.07 0.50 0.16 -0.55 8.34 8.51 2d3sC1 PHE 179 HA -0.07 0.32 0.99 -0.75 4.62 5.10 2d3sC1 PHE 179 HB2 0.07 -0.03 0.25 -0.04 3.15 3.40 2d3sC1 PHE 179 HB3 0.02 -0.10 0.17 -0.04 3.06 3.11 2d3sC1 PHE 179 HD2 0.12 0.12 -0.05 -0.04 7.28 7.43 2d3sC1 PHE 179 HE2 0.06 0.03 -0.19 -0.04 7.38 7.25 2d3sC1 PHE 179 HZ 0.24 0.00 -0.16 -0.04 7.32 7.36 2d3sC1 PRO 180 HA 0.02 0.08 0.39 -0.51 4.44 4.43 2d3sC1 PRO 180 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 2d3sC1 PRO 180 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 2d3sC1 PRO 180 HG2 0.02 -0.05 0.13 -0.04 2.03 2.09 2d3sC1 PRO 180 HG3 -0.02 0.04 0.02 -0.04 2.03 2.04 2d3sC1 PRO 180 HD2 0.02 0.42 0.38 -0.04 3.68 4.46 2d3sC1 PRO 180 HD3 -0.05 0.13 -0.01 -0.04 3.65 3.68 2d3sC1 SER 181 H 0.06 0.12 -0.11 -0.55 8.46 7.99 2d3sC1 SER 181 HA 0.02 0.09 0.39 -0.75 4.49 4.24 2d3sC1 SER 181 HB2 0.03 -0.05 0.11 -0.04 3.95 3.99 2d3sC1 SER 181 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 2d3sC1 LEU 182 H 0.08 0.07 -0.12 -0.55 8.37 7.86 2d3sC1 LEU 182 HA 0.03 0.14 0.63 -0.75 4.35 4.39 2d3sC1 LEU 182 HB2 0.12 -0.04 0.11 -0.04 1.64 1.79 2d3sC1 LEU 182 HB3 0.06 0.02 0.09 -0.04 1.64 1.77 2d3sC1 LEU 182 HG -0.01 -0.11 0.02 -0.04 1.64 1.49 2d3sC1 LEU 182 HD13 -0.11 0.00 -0.01 -0.04 0.93 0.77 2d3sC1 LEU 182 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 2d3sC1 GLY 183 H 0.07 0.34 -0.16 -0.55 8.43 8.13 2d3sC1 GLY 183 HA2 0.02 -0.02 0.26 -0.51 4.01 3.76 2d3sC1 GLY 183 HA3 0.02 0.06 0.42 -0.51 4.01 4.01 2d3sC1 THR 184 H 0.12 0.05 -0.17 -0.55 8.28 7.73 2d3sC1 THR 184 HA -0.06 0.18 0.73 -0.75 4.39 4.49 2d3sC1 THR 184 HB -0.19 0.03 -0.04 -0.04 4.32 4.08 2d3sC1 THR 184 HG23 0.07 0.03 -0.05 -0.04 1.22 1.23 2d3sC1 ILE 185 H -0.27 0.22 0.19 -0.55 8.25 7.85 2d3sC1 ILE 185 HA -0.12 0.27 1.12 -0.75 4.18 4.70 2d3sC1 ILE 185 HB -0.10 -0.02 0.12 -0.04 1.89 1.84 2d3sC1 ILE 185 HG12 -0.05 0.01 -0.19 -0.04 1.49 1.21 2d3sC1 ILE 185 HG13 -0.07 0.01 -0.42 -0.04 1.21 0.69 2d3sC1 ILE 185 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 2d3sC1 ILE 185 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 2d3sC1 TYR 186 H 0.04 0.69 0.38 -0.55 8.29 8.84 2d3sC1 TYR 186 HA 0.06 0.17 0.99 -0.75 4.56 5.02 2d3sC1 TYR 186 HB2 -0.02 -0.07 0.09 -0.04 3.06 3.03 2d3sC1 TYR 186 HB3 0.09 0.06 -0.02 -0.04 2.98 3.08 2d3sC1 TYR 186 HD2 0.06 0.09 -0.05 -0.04 7.15 7.21 2d3sC1 TYR 186 HE2 0.34 0.04 -0.04 -0.04 6.85 7.14 2d3sC1 THR 187 H 0.15 0.27 0.23 -0.55 8.28 8.39 2d3sC1 THR 187 HA 0.09 0.32 1.10 -0.75 4.39 5.15 2d3sC1 THR 187 HB 0.05 -0.01 -0.13 -0.04 4.32 4.18 2d3sC1 THR 187 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.19 2d3sC1 ILE 188 H 0.09 0.58 0.36 -0.55 8.25 8.72 2d3sC1 ILE 188 HA 0.07 0.11 0.64 -0.75 4.18 4.24 2d3sC1 ILE 188 HB 0.09 0.07 -0.21 -0.04 1.89 1.81 2d3sC1 ILE 188 HG12 0.06 0.02 -0.23 -0.04 1.49 1.31 2d3sC1 ILE 188 HG13 0.06 0.03 0.03 -0.04 1.21 1.29 2d3sC1 ILE 188 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.80 2d3sC1 ILE 188 HD13 0.06 -0.04 -0.40 -0.04 0.88 0.46 2d3sC1 ALA 189 H 0.05 0.29 0.23 -0.55 8.40 8.43 2d3sC1 ALA 189 HA 0.10 0.36 1.02 -0.75 4.34 5.07 2d3sC1 ALA 189 HB3 0.04 -0.02 -0.05 -0.04 1.41 1.34 2d3sC1 ASP 190 H 0.09 0.54 0.33 -0.55 8.40 8.81 2d3sC1 ASP 190 HA 0.04 0.07 0.54 -0.75 4.63 4.53 2d3sC1 ASP 190 HB2 0.05 0.06 -0.26 -0.04 2.71 2.53 2d3sC1 ASP 190 HB3 0.07 -0.02 -0.09 -0.04 2.70 2.61 2d3sC1 ILE 191 H 0.03 0.15 0.18 -0.55 8.25 8.06 2d3sC1 ILE 191 HA 0.06 0.32 0.87 -0.75 4.18 4.67 2d3sC1 ILE 191 HB 0.02 -0.04 0.17 -0.04 1.89 1.99 2d3sC1 ILE 191 HG12 -0.00 0.10 -0.07 -0.04 1.49 1.48 2d3sC1 ILE 191 HG13 0.01 -0.13 -0.02 -0.04 1.21 1.03 2d3sC1 ILE 191 HG23 0.02 0.02 -0.09 -0.04 0.93 0.83 2d3sC1 ILE 191 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 2d3sC1 VAL 192 H 0.16 0.78 0.37 -0.55 8.24 9.00 2d3sC1 VAL 192 HA 0.06 0.13 0.84 -0.75 4.13 4.41 2d3sC1 VAL 192 HB 0.17 -0.01 0.01 -0.04 2.12 2.25 2d3sC1 VAL 192 HG13 0.02 -0.03 -0.28 -0.04 0.97 0.64 2d3sC1 VAL 192 HG23 0.08 0.00 -0.32 -0.04 0.95 0.67 2d3sC1 ASP 193 H 0.02 0.23 0.04 -0.55 8.40 8.14 2d3sC1 ASP 193 HA 0.08 0.18 0.86 -0.75 4.63 4.99 2d3sC1 ASP 193 HB2 -0.00 0.07 0.05 -0.04 2.71 2.78 2d3sC1 ASP 193 HB3 -0.04 0.00 0.19 -0.04 2.70 2.82 2d3sC1 LEU 194 H 0.05 0.33 0.06 -0.55 8.37 8.26 2d3sC1 LEU 194 HA -0.04 0.06 0.28 -0.75 4.35 3.89 2d3sC1 LEU 194 HB2 0.02 0.01 0.03 -0.04 1.64 1.65 2d3sC1 LEU 194 HB3 0.03 0.06 -0.09 -0.04 1.64 1.60 2d3sC1 LEU 194 HG -0.54 0.04 -0.01 -0.04 1.64 1.10 2d3sC1 LEU 194 HD13 -0.11 0.03 -0.05 -0.04 0.93 0.76 2d3sC1 LEU 194 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.60 2d3sC1 LYS 195 H -0.19 0.08 -0.20 -0.55 8.42 7.56 2d3sC1 LYS 195 HA -1.39 0.15 0.32 -0.75 4.32 2.65 2d3sC1 LYS 195 HB2 -0.45 -0.01 0.02 -0.04 1.87 1.39 2d3sC1 LYS 195 HB3 -0.38 -0.03 -0.04 -0.04 1.79 1.29 2d3sC1 LYS 195 HG2 -0.96 0.02 -0.13 -0.04 1.46 0.35 2d3sC1 LYS 195 HG3 -2.14 -0.02 -0.06 -0.04 1.46 -0.79 2d3sC1 LYS 195 HD2 -0.19 0.08 -0.07 -0.04 1.69 1.47 2d3sC1 LYS 195 HD3 -0.24 -0.04 -0.04 -0.04 1.68 1.31 2d3sC1 LYS 195 HE2 -0.21 -0.04 -0.04 -0.04 2.99 2.66 2d3sC1 LYS 195 HE3 -0.03 -0.07 -0.04 -0.04 2.99 2.81 2d3sC1 GLN 196 H -0.19 0.17 -0.51 -0.55 8.47 7.40 2d3sC1 GLN 196 HA -0.17 0.14 0.58 -0.75 4.36 4.16 2d3sC1 GLN 196 HB2 -0.11 -0.12 0.05 -0.04 2.15 1.93 2d3sC1 GLN 196 HB3 -0.07 0.03 -0.01 -0.04 2.02 1.93 2d3sC1 GLN 196 HG2 -0.06 -0.04 0.01 -0.04 2.40 2.26 2d3sC1 GLN 196 HG3 -0.06 0.02 0.06 -0.04 2.39 2.37 2d3sC1 GLN 196 HE21 -0.09 -0.01 -0.04 -0.04 6.97 6.79 2d3sC1 GLN 196 HE22 -0.06 0.02 0.03 -0.04 7.69 7.64 2d3sC1 VAL 197 H -0.08 0.16 -0.26 -0.55 8.24 7.51 2d3sC1 VAL 197 HA -0.01 0.24 1.07 -0.75 4.13 4.68 2d3sC1 VAL 197 HB -0.02 -0.05 -0.05 -0.04 2.12 1.96 2d3sC1 VAL 197 HG13 -0.04 0.01 -0.16 -0.04 0.97 0.74 2d3sC1 VAL 197 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.82 2d3sC1 LEU 198 H 0.03 0.60 0.14 -0.55 8.37 8.58 2d3sC1 LEU 198 HA 0.13 0.21 0.91 -0.75 4.35 4.84 2d3sC1 LEU 198 HB2 0.16 -0.01 -0.07 -0.04 1.64 1.69 2d3sC1 LEU 198 HB3 0.15 0.10 -0.08 -0.04 1.64 1.77 2d3sC1 LEU 198 HG 0.06 -0.15 -0.28 -0.04 1.64 1.23 2d3sC1 LEU 198 HD13 0.08 -0.03 -0.15 -0.04 0.93 0.79 2d3sC1 LEU 198 HD23 0.12 0.00 -0.27 -0.04 0.89 0.70 2d3sC1 PRO 199 HA 0.33 0.08 0.48 -0.51 4.44 4.82 2d3sC1 PRO 199 HB2 0.03 -0.08 0.11 -0.04 2.28 2.29 2d3sC1 PRO 199 HB3 0.09 0.04 0.11 -0.04 2.02 2.22 2d3sC1 PRO 199 HG2 0.07 0.21 -0.02 -0.04 2.03 2.24 2d3sC1 PRO 199 HG3 0.05 0.03 0.12 -0.04 2.03 2.20 2d3sC1 PRO 199 HD2 0.12 0.07 0.10 -0.04 3.68 3.94 2d3sC1 PRO 199 HD3 0.12 0.17 0.15 -0.04 3.65 4.05 2d3sC1 GLU 200 H -0.26 0.09 0.13 -0.55 8.60 8.01 2d3sC1 GLU 200 HA -0.93 0.02 0.37 -0.75 4.29 2.99 2d3sC1 GLU 200 HB2 -0.38 -0.04 0.15 -0.04 2.09 1.77 2d3sC1 GLU 200 HB3 -0.51 0.11 0.14 -0.04 1.99 1.69 2d3sC1 GLU 200 HG2 -2.26 0.03 -0.07 -0.04 2.34 -0.00 2d3sC1 GLU 200 HG3 -1.16 0.01 0.10 -0.04 2.34 1.25 2d3sC1 SER 201 H -0.09 0.08 -0.15 -0.55 8.46 7.76 2d3sC1 SER 201 HA -0.02 0.22 0.97 -0.75 4.49 4.91 2d3sC1 SER 201 HB2 -0.05 -0.03 0.05 -0.04 3.95 3.87 2d3sC1 SER 201 HB3 -0.03 0.05 -0.12 -0.04 3.93 3.79 2d3sC1 VAL 202 H 0.01 0.64 0.29 -0.55 8.24 8.63 2d3sC1 VAL 202 HA -0.02 0.19 0.90 -0.75 4.13 4.45 2d3sC1 VAL 202 HB -0.03 0.08 0.09 -0.04 2.12 2.22 2d3sC1 VAL 202 HG13 0.07 -0.01 -0.43 -0.04 0.97 0.56 2d3sC1 VAL 202 HG23 0.00 -0.02 -0.18 -0.04 0.95 0.72 2d3sC1 ASN 203 H -0.10 0.75 0.28 -0.55 8.53 8.91 2d3sC1 ASN 203 HA -0.08 0.17 0.90 -0.75 4.76 5.00 2d3sC1 ASN 203 HB2 -0.14 0.08 -0.03 -0.04 2.88 2.75 2d3sC1 ASN 203 HB3 -0.17 0.02 -0.06 -0.04 2.79 2.54 2d3sC1 ASN 203 HD21 -0.07 -0.07 0.02 -0.04 7.03 6.87 2d3sC1 ASN 203 HD22 -0.08 0.03 -0.01 -0.04 7.74 7.64 2d3sC1 VAL 204 H -0.13 0.23 0.25 -0.55 8.24 8.04 2d3sC1 VAL 204 HA -0.61 0.38 1.10 -0.75 4.13 4.25 2d3sC1 VAL 204 HB -0.25 0.01 0.08 -0.04 2.12 1.92 2d3sC1 VAL 204 HG13 -0.35 -0.00 -0.18 -0.04 0.97 0.40 2d3sC1 VAL 204 HG23 -0.24 -0.01 -0.01 -0.04 0.95 0.64 2d3sC1 GLY 205 H -1.13 0.53 0.38 -0.55 8.43 7.65 2d3sC1 GLY 205 HA2 -0.72 -0.03 0.42 -0.51 4.01 3.18 2d3sC1 GLY 205 HA3 -0.45 0.17 0.72 -0.51 4.01 3.93 2d3sC1 PHE 206 H -0.08 0.53 0.40 -0.55 8.34 8.64 2d3sC1 PHE 206 HA -0.08 0.35 1.22 -0.75 4.62 5.36 2d3sC1 PHE 206 HB2 -0.26 -0.09 0.04 -0.04 3.15 2.80 2d3sC1 PHE 206 HB3 -0.21 0.04 0.12 -0.04 3.06 2.97 2d3sC1 PHE 206 HD2 -0.57 0.05 -0.05 -0.04 7.28 6.67 2d3sC1 PHE 206 HE2 -2.57 -0.01 -0.11 -0.04 7.38 4.65 2d3sC1 PHE 206 HZ -1.78 0.01 -0.08 -0.04 7.32 5.43 2d3sC1 SER 207 H 0.09 0.52 0.41 -0.55 8.46 8.95 2d3sC1 SER 207 HA 0.00 0.21 0.94 -0.75 4.49 4.89 2d3sC1 SER 207 HB2 -0.28 -0.02 -0.32 -0.04 3.95 3.28 2d3sC1 SER 207 HB3 -0.24 -0.07 -0.12 -0.04 3.93 3.46 2d3sC1 ALA 208 H -0.04 0.57 0.43 -0.55 8.40 8.81 2d3sC1 ALA 208 HA -0.09 0.21 0.87 -0.75 4.34 4.58 2d3sC1 ALA 208 HB3 -0.33 -0.04 -0.04 -0.04 1.41 0.97 2d3sC1 ALA 209 H -0.20 0.44 0.34 -0.55 8.40 8.44 2d3sC1 ALA 209 HA 0.01 0.23 0.81 -0.75 4.34 4.64 2d3sC1 ALA 209 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 2d3sC1 THR 210 H 0.05 0.65 0.38 -0.55 8.28 8.81 2d3sC1 THR 210 HA 0.18 0.28 0.82 -0.75 4.39 4.92 2d3sC1 THR 210 HB 0.17 0.08 0.34 -0.04 4.32 4.87 2d3sC1 THR 210 HG23 0.20 0.03 0.09 -0.04 1.22 1.49 2d3sC1 GLY 211 H 0.11 0.69 0.25 -0.55 8.43 8.94 2d3sC1 GLY 211 HA2 -0.13 -0.11 0.35 -0.51 4.01 3.61 2d3sC1 GLY 211 HA3 0.09 0.25 0.44 -0.51 4.01 4.29 2d3sC1 ASP 212 H -0.18 0.10 0.21 -0.55 8.40 7.98 2d3sC1 ASP 212 HA -0.24 0.19 0.77 -0.75 4.63 4.59 2d3sC1 ASP 212 HB2 -0.14 -0.04 0.12 -0.04 2.71 2.61 2d3sC1 ASP 212 HB3 -0.15 -0.01 0.10 -0.04 2.70 2.60 2d3sC1 PRO 213 HA -1.05 0.09 0.39 -0.51 4.44 3.36 2d3sC1 PRO 213 HB2 -0.28 0.01 0.09 -0.04 2.28 2.06 2d3sC1 PRO 213 HB3 -0.48 0.08 0.08 -0.04 2.02 1.65 2d3sC1 PRO 213 HG2 -0.43 0.09 0.11 -0.04 2.03 1.77 2d3sC1 PRO 213 HG3 -1.11 0.08 0.11 -0.04 2.03 1.07 2d3sC1 PRO 213 HD2 -0.29 0.08 0.25 -0.04 3.68 3.67 2d3sC1 PRO 213 HD3 -0.47 0.18 0.35 -0.04 3.65 3.66 2d3sC1 SER 214 H -0.14 0.10 -0.21 -0.55 8.46 7.66 2d3sC1 SER 214 HA -0.02 0.10 0.31 -0.75 4.49 4.13 2d3sC1 SER 214 HB2 -0.02 0.06 0.07 -0.04 3.95 4.03 2d3sC1 SER 214 HB3 -0.05 -0.01 0.07 -0.04 3.93 3.90 2d3sC1 GLY 215 H -0.02 0.45 -0.63 -0.55 8.43 7.68 2d3sC1 GLY 215 HA2 0.03 0.10 0.52 -0.51 4.01 4.15 2d3sC1 GLY 215 HA3 0.03 -0.01 0.30 -0.51 4.01 3.82 2d3sC1 LYS 216 H 0.19 0.65 -0.13 -0.55 8.42 8.57 2d3sC1 LYS 216 HA 0.28 0.03 0.29 -0.75 4.32 4.16 2d3sC1 LYS 216 HB2 0.08 0.18 0.09 -0.04 1.87 2.18 2d3sC1 LYS 216 HB3 0.08 -0.07 0.17 -0.04 1.79 1.92 2d3sC1 LYS 216 HG2 0.07 0.13 -0.51 -0.04 1.46 1.10 2d3sC1 LYS 216 HG3 0.05 -0.03 -0.10 -0.04 1.46 1.35 2d3sC1 LYS 216 HD2 0.08 -0.05 0.00 -0.04 1.69 1.68 2d3sC1 LYS 216 HD3 0.10 0.10 -0.01 -0.04 1.68 1.82 2d3sC1 LYS 216 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.94 2d3sC1 LYS 216 HE3 0.04 -0.06 -0.02 -0.04 2.99 2.91 2d3sC1 GLN 217 H 0.33 0.10 -0.42 -0.55 8.47 7.94 2d3sC1 GLN 217 HA -0.06 0.17 0.99 -0.75 4.36 4.70 2d3sC1 GLN 217 HB2 0.21 0.01 -0.00 -0.04 2.15 2.33 2d3sC1 GLN 217 HB3 -0.00 -0.11 -0.07 -0.04 2.02 1.81 2d3sC1 GLN 217 HG2 0.07 0.15 -0.42 -0.04 2.40 2.15 2d3sC1 GLN 217 HG3 0.06 0.04 -0.08 -0.04 2.39 2.37 2d3sC1 GLN 217 HE21 -0.10 -0.02 -0.01 -0.04 6.97 6.80 2d3sC1 GLN 217 HE22 -0.12 0.05 -0.03 -0.04 7.69 7.55 2d3sC1 ARG 218 H -0.38 0.23 0.08 -0.55 8.46 7.83 2d3sC1 ARG 218 HA -0.86 0.10 0.45 -0.75 4.34 3.27 2d3sC1 ARG 218 HB2 -0.54 0.01 0.09 -0.04 1.90 1.42 2d3sC1 ARG 218 HB3 -0.67 0.05 -0.00 -0.04 1.80 1.13 2d3sC1 ARG 218 HG2 -2.52 -0.01 -0.04 -0.04 1.67 -0.95 2d3sC1 ARG 218 HG3 -1.01 0.02 -0.04 -0.04 1.67 0.60 2d3sC1 ARG 218 HD2 -0.45 0.02 -0.01 -0.04 3.22 2.73 2d3sC1 ARG 218 HD3 -0.59 0.01 -0.02 -0.04 3.22 2.59 2d3sC1 ASN 219 H -0.24 0.07 -0.15 -0.55 8.53 7.66 2d3sC1 ASN 219 HA -0.42 0.16 0.45 -0.75 4.76 4.19 2d3sC1 ASN 219 HB2 -0.13 -0.01 -0.02 -0.04 2.88 2.68 2d3sC1 ASN 219 HB3 -0.05 0.06 0.10 -0.04 2.79 2.86 2d3sC1 ASN 219 HD21 -0.20 0.01 -0.01 -0.04 7.03 6.79 2d3sC1 ASN 219 HD22 -0.13 0.02 -0.01 -0.04 7.74 7.58 2d3sC1 ALA 220 H 0.06 0.18 -0.85 -0.55 8.40 7.24 2d3sC1 ALA 220 HA 0.24 0.41 0.56 -0.75 4.34 4.79 2d3sC1 ALA 220 HB3 0.19 -0.02 0.13 -0.04 1.41 1.67 2d3sC1 THR 221 H 0.21 0.68 0.13 -0.55 8.28 8.76 2d3sC1 THR 221 HA 0.17 0.16 0.75 -0.75 4.39 4.72 2d3sC1 THR 221 HB 0.22 -0.02 -0.47 -0.04 4.32 4.00 2d3sC1 THR 221 HG23 0.30 0.04 -0.30 -0.04 1.22 1.22 2d3sC1 GLU 222 H 0.07 0.44 0.30 -0.55 8.60 8.86 2d3sC1 GLU 222 HA -0.03 0.14 0.64 -0.75 4.29 4.29 2d3sC1 GLU 222 HB2 -0.09 -0.05 -0.02 -0.04 2.09 1.89 2d3sC1 GLU 222 HB3 0.03 0.08 -0.05 -0.04 1.99 2.00 2d3sC1 GLU 222 HG2 0.07 0.09 -0.35 -0.04 2.34 2.11 2d3sC1 GLU 222 HG3 -0.56 0.06 -0.43 -0.04 2.34 1.37 2d3sC1 THR 223 H -0.13 0.30 0.32 -0.55 8.28 8.22 2d3sC1 THR 223 HA -0.12 0.24 0.86 -0.75 4.39 4.62 2d3sC1 THR 223 HB -0.03 -0.01 0.06 -0.04 4.32 4.30 2d3sC1 THR 223 HG23 -0.04 0.05 -0.04 -0.04 1.22 1.15 2d3sC1 HIS 224 H -0.00 0.17 -0.01 -0.55 8.41 8.02 2d3sC1 HIS 224 HA 0.02 0.19 0.68 -0.75 4.63 4.77 2d3sC1 HIS 224 HB2 -0.00 -0.14 0.10 -0.04 3.26 3.18 2d3sC1 HIS 224 HB3 -0.04 0.03 0.02 -0.04 3.20 3.17 2d3sC1 HIS 224 HD2 0.01 -0.00 -0.11 -0.04 6.97 6.81 2d3sC1 HIS 224 HE1 0.08 0.12 -0.09 -0.04 7.75 7.81 2d3sC1 ASP 225 H 0.09 0.61 0.20 -0.55 8.40 8.75 2d3sC1 ASP 225 HA -0.00 0.36 1.18 -0.75 4.63 5.42 2d3sC1 ASP 225 HB2 0.07 -0.02 0.08 -0.04 2.71 2.80 2d3sC1 ASP 225 HB3 0.05 0.03 -0.11 -0.04 2.70 2.63 2d3sC1 ILE 226 H -0.08 0.78 0.37 -0.55 8.25 8.77 2d3sC1 ILE 226 HA 0.04 0.19 1.02 -0.75 4.18 4.68 2d3sC1 ILE 226 HB -0.39 -0.07 0.18 -0.04 1.89 1.56 2d3sC1 ILE 226 HG12 -0.37 -0.00 -0.12 -0.04 1.49 0.95 2d3sC1 ILE 226 HG13 -1.12 -0.01 -0.07 -0.04 1.21 -0.03 2d3sC1 ILE 226 HG23 -0.26 0.01 -0.10 -0.04 0.93 0.54 2d3sC1 ILE 226 HD13 -0.50 0.02 -0.16 -0.04 0.88 0.20 2d3sC1 LEU 227 H 0.18 0.55 0.27 -0.55 8.37 8.81 2d3sC1 LEU 227 HA 0.20 0.08 0.73 -0.75 4.35 4.61 2d3sC1 LEU 227 HB2 0.11 -0.03 0.03 -0.04 1.64 1.71 2d3sC1 LEU 227 HB3 0.08 0.04 -0.00 -0.04 1.64 1.72 2d3sC1 LEU 227 HG 0.08 0.01 -0.07 -0.04 1.64 1.62 2d3sC1 LEU 227 HD13 0.10 -0.04 -0.38 -0.04 0.93 0.57 2d3sC1 LEU 227 HD23 0.04 0.00 -0.10 -0.04 0.89 0.79 2d3sC1 SER 228 H 0.25 0.22 0.32 -0.55 8.46 8.70 2d3sC1 SER 228 HA -0.03 0.23 0.52 -0.75 4.49 4.45 2d3sC1 SER 228 HB2 0.12 0.02 0.19 -0.04 3.95 4.24 2d3sC1 SER 228 HB3 0.05 0.27 0.01 -0.04 3.93 4.22 2d3sC1 TRP 229 H 0.35 0.53 0.25 -0.55 7.97 8.56 2d3sC1 TRP 229 HA 0.39 0.29 0.92 -0.75 4.62 5.46 2d3sC1 TRP 229 HB2 0.48 0.09 -0.17 -0.04 3.23 3.60 2d3sC1 TRP 229 HB3 0.53 -0.07 -0.06 -0.04 3.23 3.59 2d3sC1 TRP 229 HD1 0.49 0.19 0.03 -0.04 7.22 7.88 2d3sC1 TRP 229 HE1 0.26 -0.02 -0.11 -0.04 10.20 10.29 2d3sC1 TRP 229 HE3 0.31 -0.04 -0.14 -0.04 7.59 7.68 2d3sC1 TRP 229 HZ2 0.06 -0.00 -0.17 -0.04 7.44 7.29 2d3sC1 TRP 229 HZ3 0.07 -0.03 -0.18 -0.04 7.13 6.95 2d3sC1 TRP 229 HH2 0.02 0.07 -0.13 -0.04 7.19 7.10 2d3sC1 SER 230 H 0.38 0.78 0.48 -0.55 8.46 9.56 2d3sC1 SER 230 HA -0.13 0.25 1.18 -0.75 4.49 5.03 2d3sC1 SER 230 HB2 -0.09 0.05 0.15 -0.04 3.95 4.02 2d3sC1 SER 230 HB3 0.04 -0.08 0.05 -0.04 3.93 3.89 2d3sC1 PHE 231 H -0.64 0.65 0.45 -0.55 8.34 8.25 2d3sC1 PHE 231 HA -0.30 0.21 1.15 -0.75 4.62 4.92 2d3sC1 PHE 231 HB2 -1.04 -0.00 -0.18 -0.04 3.15 1.88 2d3sC1 PHE 231 HB3 -2.66 -0.05 0.08 -0.04 3.06 0.39 2d3sC1 PHE 231 HD2 -0.21 -0.03 -0.15 -0.04 7.28 6.85 2d3sC1 PHE 231 HE2 -0.12 -0.00 -0.16 -0.04 7.38 7.06 2d3sC1 PHE 231 HZ -0.33 0.00 -0.16 -0.04 7.32 6.79 2d3sC1 SER 232 H -0.80 0.68 0.44 -0.55 8.46 8.24 2d3sC1 SER 232 HA -0.30 0.30 1.17 -0.75 4.49 4.91 2d3sC1 SER 232 HB2 -0.20 -0.03 -0.06 -0.04 3.95 3.61 2d3sC1 SER 232 HB3 -0.21 -0.02 0.17 -0.04 3.93 3.83 2d3sC1 ALA 233 H -0.12 0.61 0.40 -0.55 8.40 8.75 2d3sC1 ALA 233 HA -0.01 0.23 1.03 -0.75 4.34 4.83 2d3sC1 ALA 233 HB3 0.08 -0.00 -0.03 -0.04 1.41 1.42 2d3sC1 SER 234 H 0.06 0.56 0.40 -0.55 8.46 8.93 2d3sC1 SER 234 HA 0.04 0.31 1.21 -0.75 4.49 5.30 2d3sC1 SER 234 HB2 0.02 0.09 0.03 -0.04 3.95 4.05 2d3sC1 SER 234 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.81 2d3sC1 LEU 235 H 0.06 0.79 0.22 -0.55 8.37 8.89 2d3sC1 LEU 235 HA 0.09 0.11 0.87 -0.75 4.35 4.67 2d3sC1 LEU 235 HB2 0.11 0.06 -0.12 -0.04 1.64 1.64 2d3sC1 LEU 235 HB3 0.07 0.07 0.09 -0.04 1.64 1.83 2d3sC1 LEU 235 HG 0.08 -0.12 -0.31 -0.04 1.64 1.25 2d3sC1 LEU 235 HD13 0.15 0.05 -0.43 -0.04 0.93 0.66 2d3sC1 LEU 235 HD23 0.07 0.01 -0.32 -0.04 0.89 0.61 2d3sC1 PRO 236 HA 0.03 0.12 0.39 -0.51 4.44 4.46 2d3sC1 PRO 236 HB2 0.03 0.01 -0.03 -0.04 2.28 2.25 2d3sC1 PRO 236 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2d3sC1 PRO 236 HG2 0.06 -0.10 0.04 -0.04 2.03 1.98 2d3sC1 PRO 236 HG3 0.04 0.04 0.08 -0.04 2.03 2.14 2d3sC1 PRO 236 HD2 0.08 0.16 0.16 -0.04 3.68 4.03 2d3sC1 PRO 236 HD3 0.05 0.14 0.10 -0.04 3.65 3.90 2d3sC1 GLY 237 H 0.06 0.07 -0.36 -0.55 8.43 7.66 2d3sC1 GLY 237 HA2 0.04 0.11 0.19 -0.51 4.01 3.84 2d3sC1 GLY 237 HA3 0.06 -0.09 0.08 -0.51 4.01 3.56