============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. HIS 7 0.900 4.783 68.506 9.199 -99.200 -91.000 PHE 11 1.000 17.483 65.604 7.214 -99.200 -91.000 TYR 40 0.840 23.243 57.595 6.841 -99.200 -91.000 PHE 45 1.000 28.240 63.022 8.517 -99.200 -91.000 TRP 47 1.040 30.167 63.281 15.317 -99.200 -91.000 TRP6 47 1.020 30.912 65.183 16.520 -99.200 -91.000 PHE 48 1.000 23.525 63.615 18.775 -99.200 -91.000 TRP 56 1.040 20.156 66.187 11.832 -99.200 -91.000 TRP6 56 1.020 19.658 63.905 11.469 -99.200 -91.000 TRP 57 1.040 27.569 67.395 11.743 -99.200 -91.000 TRP6 57 1.020 29.105 69.118 12.282 -99.200 -91.000 TRP 66 1.040 37.461 56.984 -5.598 -99.200 -91.000 TRP6 66 1.020 35.375 56.931 -6.721 -99.200 -91.000 HIS 71 0.900 49.523 51.589 0.825 -99.200 -91.000 PHE 79 1.000 48.045 40.122 10.967 -99.200 -91.000 HIS 80 0.900 43.628 38.947 4.529 -99.200 -91.000 TYR 85 0.840 42.997 39.485 13.596 -99.200 -91.000 TYR 91 0.840 28.417 35.133 11.439 -99.200 -91.000 PHE 93 1.000 24.328 47.552 13.267 -99.200 -91.000 TRP 107 1.040 29.374 59.727 17.408 -99.200 -91.000 TRP6 107 1.020 27.343 59.642 16.211 -99.200 -91.000 TYR 116 0.840 23.359 55.181 12.899 -99.200 -91.000 HIS 117 0.900 20.336 46.401 17.501 -99.200 -91.000 HIS 120 0.900 21.731 44.378 11.757 -99.200 -91.000 HIS 124 0.900 16.755 50.220 4.682 -99.200 -91.000 HIS 126 0.900 23.247 46.000 5.559 -99.200 -91.000 TRP 131 1.040 33.800 37.094 14.377 -99.200 -91.000 TRP6 131 1.020 32.435 37.438 16.278 -99.200 -91.000 TYR 141 0.840 28.255 51.732 13.236 -99.200 -91.000 PHE 149 1.000 29.015 50.042 4.348 -99.200 -91.000 PHE 155 1.000 35.426 46.861 17.516 -99.200 -91.000 PHE 169 1.000 32.157 46.586 2.733 -99.200 -91.000 PHE 173 1.000 30.689 48.192 -1.641 -99.200 -91.000 HIS 176 0.900 29.528 39.362 -4.639 -99.200 -91.000 HIS 189 0.900 43.318 52.805 10.505 -99.200 -91.000 TYR 203 0.840 28.914 61.508 -0.518 -99.200 -91.000 TYR 206 0.840 31.631 60.313 -7.830 -99.200 -91.000 PHE 219 1.000 27.743 42.648 -0.838 -99.200 -91.000 TRP 220 1.040 23.856 44.674 1.831 -99.200 -91.000 TRP6 220 1.020 25.853 45.527 2.770 -99.200 -91.000 PHE 226 1.000 40.648 35.758 5.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dpsA1 LEU 3 HA -0.05 0.14 0.11 -0.75 4.35 3.79 2dpsA1 LEU 3 HB2 -0.04 -0.08 -0.08 -0.04 1.64 1.40 2dpsA1 LEU 3 HB3 -0.06 -0.20 -0.02 -0.04 1.64 1.32 2dpsA1 LEU 3 HG -0.06 -0.02 -0.04 -0.04 1.64 1.48 2dpsA1 LEU 3 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 2dpsA1 LEU 3 HD23 -0.12 -0.00 -0.23 -0.04 0.89 0.50 2dpsA1 VAL 4 H -0.04 0.12 0.05 -0.55 8.24 7.82 2dpsA1 VAL 4 HA -0.04 0.00 0.52 -0.75 4.13 3.86 2dpsA1 VAL 4 HB -0.04 0.17 -0.05 -0.04 2.12 2.15 2dpsA1 VAL 4 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.87 2dpsA1 VAL 4 HG23 -0.07 -0.02 -0.18 -0.04 0.95 0.64 2dpsA1 GLN 5 H -0.04 0.12 0.13 -0.55 8.47 8.14 2dpsA1 GLN 5 HA -0.02 0.10 0.76 -0.75 4.36 4.45 2dpsA1 GLN 5 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.12 2dpsA1 GLN 5 HB3 -0.03 -0.04 0.16 -0.04 2.02 2.06 2dpsA1 GLN 5 HG2 -0.03 -0.05 -0.06 -0.04 2.40 2.23 2dpsA1 GLN 5 HG3 -0.03 0.22 0.01 -0.04 2.39 2.55 2dpsA1 GLN 5 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.87 2dpsA1 GLN 5 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.67 2dpsA1 LEU 6 H -0.04 0.59 0.33 -0.55 8.37 8.70 2dpsA1 LEU 6 HA -0.17 0.12 0.50 -0.75 4.35 4.05 2dpsA1 LEU 6 HB2 -0.11 -0.12 -0.24 -0.04 1.64 1.12 2dpsA1 LEU 6 HB3 -0.31 0.01 0.04 -0.04 1.64 1.35 2dpsA1 LEU 6 HG -0.17 0.07 -0.07 -0.04 1.64 1.43 2dpsA1 LEU 6 HD13 -0.80 0.02 -0.21 -0.04 0.93 -0.10 2dpsA1 LEU 6 HD23 -0.45 0.05 -0.08 -0.04 0.89 0.37 2dpsA1 SER 7 H -0.15 0.28 0.17 -0.55 8.46 8.21 2dpsA1 SER 7 HA -0.04 0.19 1.00 -0.75 4.49 4.89 2dpsA1 SER 7 HB2 -0.06 0.14 -0.07 -0.04 3.95 3.91 2dpsA1 SER 7 HB3 -0.05 -0.06 0.09 -0.04 3.93 3.86 2dpsA1 ARG 8 H -0.00 0.17 0.15 -0.55 8.46 8.23 2dpsA1 ARG 8 HA -0.00 0.06 0.32 -0.75 4.34 3.96 2dpsA1 ARG 8 HB2 0.00 0.01 0.12 -0.04 1.90 2.00 2dpsA1 ARG 8 HB3 0.01 -0.04 0.09 -0.04 1.80 1.82 2dpsA1 ARG 8 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 2dpsA1 ARG 8 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.62 2dpsA1 ARG 8 HD2 -0.02 0.07 -0.10 -0.04 3.22 3.13 2dpsA1 ARG 8 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.07 2dpsA1 HIS 9 H 0.08 -0.10 -0.46 -0.55 8.41 7.38 2dpsA1 HIS 9 HA -0.04 0.03 0.30 -0.75 4.63 4.17 2dpsA1 HIS 9 HB2 -0.04 -0.02 0.08 -0.04 3.26 3.23 2dpsA1 HIS 9 HB3 -0.06 -0.09 0.12 -0.04 3.20 3.12 2dpsA1 HIS 9 HD2 -0.03 -0.00 -0.00 -0.04 6.97 6.89 2dpsA1 HIS 9 HE1 -0.03 -0.00 -0.07 -0.04 7.75 7.60 2dpsA1 SER 10 H 0.09 0.02 0.03 -0.55 8.46 8.05 2dpsA1 SER 10 HA 0.10 0.26 0.89 -0.75 4.49 4.98 2dpsA1 SER 10 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.97 2dpsA1 SER 10 HB3 0.15 0.03 0.01 -0.04 3.93 4.08 2dpsA1 ILE 11 H -0.04 0.14 0.07 -0.55 8.25 7.87 2dpsA1 ILE 11 HA -0.21 0.19 0.62 -0.75 4.18 4.03 2dpsA1 ILE 11 HB -0.02 0.01 0.01 -0.04 1.89 1.85 2dpsA1 ILE 11 HG12 -0.00 -0.06 -0.18 -0.04 1.49 1.21 2dpsA1 ILE 11 HG13 -0.04 0.03 -0.20 -0.04 1.21 0.96 2dpsA1 ILE 11 HG23 0.01 0.02 -0.02 -0.04 0.93 0.90 2dpsA1 ILE 11 HD13 -0.01 -0.05 -0.03 -0.04 0.88 0.75 2dpsA1 ALA 12 H -0.18 -0.04 -0.43 -0.55 8.40 7.20 2dpsA1 ALA 12 HA -0.08 0.11 0.49 -0.75 4.34 4.10 2dpsA1 ALA 12 HB3 -0.12 -0.01 -0.03 -0.04 1.41 1.21 2dpsA1 PHE 13 H 0.04 0.19 0.13 -0.55 8.34 8.15 2dpsA1 PHE 13 HA -0.19 0.19 0.79 -0.75 4.62 4.66 2dpsA1 PHE 13 HB2 -0.13 -0.04 -0.03 -0.04 3.15 2.91 2dpsA1 PHE 13 HB3 -0.15 0.17 -0.14 -0.04 3.06 2.91 2dpsA1 PHE 13 HD2 -0.27 0.04 -0.16 -0.04 7.28 6.84 2dpsA1 PHE 13 HE2 -0.99 0.02 -0.13 -0.04 7.38 6.24 2dpsA1 PHE 13 HZ -1.86 -0.05 -0.14 -0.04 7.32 5.22 2dpsA1 PRO 14 HA -0.01 -0.01 0.47 -0.51 4.44 4.38 2dpsA1 PRO 14 HB2 -0.02 0.09 -0.07 -0.04 2.28 2.24 2dpsA1 PRO 14 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.91 2dpsA1 PRO 14 HG2 0.02 0.07 -0.15 -0.04 2.03 1.92 2dpsA1 PRO 14 HG3 -0.02 0.13 -0.07 -0.04 2.03 2.03 2dpsA1 PRO 14 HD2 0.14 0.09 0.08 -0.04 3.68 3.95 2dpsA1 PRO 14 HD3 -0.08 0.11 0.01 -0.04 3.65 3.65 2dpsA1 SER 15 H -0.00 0.04 0.10 -0.55 8.46 8.05 2dpsA1 SER 15 HA 0.00 0.16 0.37 -0.75 4.49 4.26 2dpsA1 SER 15 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 2dpsA1 SER 15 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 2dpsA1 PRO 16 HA -0.01 0.13 0.34 -0.51 4.44 4.38 2dpsA1 PRO 16 HB2 0.02 -0.11 0.04 -0.04 2.28 2.19 2dpsA1 PRO 16 HB3 0.02 0.12 0.09 -0.04 2.02 2.21 2dpsA1 PRO 16 HG2 0.01 0.14 0.13 -0.04 2.03 2.27 2dpsA1 PRO 16 HG3 -0.03 0.14 0.06 -0.04 2.03 2.16 2dpsA1 PRO 16 HD2 0.01 -0.03 0.20 -0.04 3.68 3.81 2dpsA1 PRO 16 HD3 -0.00 0.18 0.19 -0.04 3.65 3.98 2dpsA1 GLU 17 H 0.01 0.05 -0.32 -0.55 8.60 7.79 2dpsA1 GLU 17 HA 0.01 0.07 0.34 -0.75 4.29 3.96 2dpsA1 GLU 17 HB2 0.00 -0.01 -0.03 -0.04 2.09 2.02 2dpsA1 GLU 17 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 2dpsA1 GLU 17 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2dpsA1 GLU 17 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 2dpsA1 GLY 18 H -0.01 0.50 -0.54 -0.55 8.43 7.84 2dpsA1 GLY 18 HA2 -0.01 0.08 0.67 -0.51 4.01 4.24 2dpsA1 GLY 18 HA3 -0.01 -0.05 0.28 -0.51 4.01 3.71 2dpsA1 ALA 19 H -0.01 0.27 -0.39 -0.55 8.40 7.73 2dpsA1 ALA 19 HA -0.05 0.13 0.46 -0.75 4.34 4.14 2dpsA1 ALA 19 HB3 -0.02 -0.05 -0.07 -0.04 1.41 1.23 2dpsA1 LEU 20 H -0.07 0.60 0.16 -0.55 8.37 8.51 2dpsA1 LEU 20 HA -0.02 0.08 0.47 -0.75 4.35 4.13 2dpsA1 LEU 20 HB2 -0.05 0.04 0.08 -0.04 1.64 1.66 2dpsA1 LEU 20 HB3 -0.01 -0.19 -0.06 -0.04 1.64 1.33 2dpsA1 LEU 20 HG -0.08 0.20 0.07 -0.04 1.64 1.78 2dpsA1 LEU 20 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.79 2dpsA1 LEU 20 HD23 -0.03 0.01 0.00 -0.04 0.89 0.83 2dpsA1 ARG 21 H 0.01 0.10 0.15 -0.55 8.46 8.16 2dpsA1 ARG 21 HA 0.02 0.16 0.69 -0.75 4.34 4.45 2dpsA1 ARG 21 HB2 0.01 -0.01 0.15 -0.04 1.90 2.01 2dpsA1 ARG 21 HB3 0.02 -0.02 -0.03 -0.04 1.80 1.72 2dpsA1 ARG 21 HG2 0.02 0.01 0.08 -0.04 1.67 1.74 2dpsA1 ARG 21 HG3 0.01 0.09 0.01 -0.04 1.67 1.73 2dpsA1 ARG 21 HD2 0.01 0.01 0.03 -0.04 3.22 3.22 2dpsA1 ARG 21 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 2dpsA1 GLU 22 H 0.02 0.13 -0.09 -0.55 8.60 8.12 2dpsA1 GLU 22 HA 0.06 -0.04 0.54 -0.75 4.29 4.09 2dpsA1 GLU 22 HB2 0.02 -0.02 -0.25 -0.04 2.09 1.80 2dpsA1 GLU 22 HB3 0.02 0.02 0.08 -0.04 1.99 2.07 2dpsA1 GLU 22 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.30 2dpsA1 GLU 22 HG3 0.03 0.00 -0.02 -0.04 2.34 2.32 2dpsA1 PRO 23 HA 0.12 0.01 0.34 -0.51 4.44 4.41 2dpsA1 PRO 23 HB2 0.58 0.08 -0.09 -0.04 2.28 2.81 2dpsA1 PRO 23 HB3 0.23 0.02 0.07 -0.04 2.02 2.31 2dpsA1 PRO 23 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.04 2dpsA1 PRO 23 HG3 0.11 0.05 0.07 -0.04 2.03 2.23 2dpsA1 PRO 23 HD2 0.02 0.17 0.40 -0.04 3.68 4.23 2dpsA1 PRO 23 HD3 0.07 0.07 0.22 -0.04 3.65 3.97 2dpsA1 ASN 24 H 0.10 0.09 0.08 -0.55 8.53 8.26 2dpsA1 ASN 24 HA 0.09 0.16 0.10 -0.75 4.76 4.36 2dpsA1 ASN 24 HB2 0.04 0.05 0.23 -0.04 2.88 3.15 2dpsA1 ASN 24 HB3 0.04 -0.08 0.19 -0.04 2.79 2.89 2dpsA1 ASN 24 HD21 0.02 0.52 0.04 -0.04 7.03 7.57 2dpsA1 ASN 24 HD22 0.01 -0.09 0.10 -0.04 7.74 7.72 2dpsA1 GLY 25 H 0.08 0.76 0.20 -0.55 8.43 8.92 2dpsA1 GLY 25 HA2 0.07 0.21 0.14 -0.51 4.01 3.93 2dpsA1 GLY 25 HA3 0.25 0.02 0.51 -0.51 4.01 4.28 2dpsA1 LEU 26 H -0.06 0.38 -0.16 -0.55 8.37 7.98 2dpsA1 LEU 26 HA -1.30 0.11 0.45 -0.75 4.35 2.86 2dpsA1 LEU 26 HB2 -0.40 0.09 0.09 -0.04 1.64 1.38 2dpsA1 LEU 26 HB3 -0.31 -0.03 0.07 -0.04 1.64 1.33 2dpsA1 LEU 26 HG -0.98 -0.03 -0.01 -0.04 1.64 0.58 2dpsA1 LEU 26 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.66 2dpsA1 LEU 26 HD23 -0.83 0.02 0.02 -0.04 0.89 0.06 2dpsA1 LEU 27 H -0.39 0.49 0.46 -0.55 8.37 8.38 2dpsA1 LEU 27 HA -0.11 0.19 1.05 -0.75 4.35 4.73 2dpsA1 LEU 27 HB2 -0.07 0.07 -0.13 -0.04 1.64 1.47 2dpsA1 LEU 27 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.47 2dpsA1 LEU 27 HG -0.00 -0.06 -0.32 -0.04 1.64 1.21 2dpsA1 LEU 27 HD13 -0.03 0.03 -0.25 -0.04 0.93 0.64 2dpsA1 LEU 27 HD23 -0.02 0.05 -0.22 -0.04 0.89 0.66 2dpsA1 ALA 28 H -0.06 0.22 0.35 -0.55 8.40 8.37 2dpsA1 ALA 28 HA -0.01 0.05 0.66 -0.75 4.34 4.28 2dpsA1 ALA 28 HB3 0.02 0.03 -0.03 -0.04 1.41 1.40 2dpsA1 LEU 29 H 0.05 0.35 0.29 -0.55 8.37 8.52 2dpsA1 LEU 29 HA 0.17 0.41 1.03 -0.75 4.35 5.20 2dpsA1 LEU 29 HB2 -0.01 0.08 0.11 -0.04 1.64 1.78 2dpsA1 LEU 29 HB3 -0.01 -0.04 -0.13 -0.04 1.64 1.42 2dpsA1 LEU 29 HG 0.00 -0.03 -0.27 -0.04 1.64 1.31 2dpsA1 LEU 29 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.82 2dpsA1 LEU 29 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 2dpsA1 GLY 30 H 0.04 0.39 0.21 -0.55 8.43 8.52 2dpsA1 GLY 30 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 2dpsA1 GLY 30 HA3 0.04 0.08 0.57 -0.51 4.01 4.20 2dpsA1 GLY 31 H 0.04 0.13 0.05 -0.55 8.43 8.10 2dpsA1 GLY 31 HA2 0.00 0.00 0.05 -0.51 4.01 3.56 2dpsA1 GLY 31 HA3 0.08 0.17 0.53 -0.51 4.01 4.29 2dpsA1 ASP 32 H 0.27 0.37 0.15 -0.55 8.40 8.65 2dpsA1 ASP 32 HA 0.13 0.10 0.38 -0.75 4.63 4.49 2dpsA1 ASP 32 HB2 0.09 -0.16 0.15 -0.04 2.71 2.75 2dpsA1 ASP 32 HB3 0.07 0.18 -0.07 -0.04 2.70 2.84 2dpsA1 LEU 33 H 0.14 0.14 0.04 -0.55 8.37 8.15 2dpsA1 LEU 33 HA 0.33 0.29 0.82 -0.75 4.35 5.04 2dpsA1 LEU 33 HB2 0.14 -0.03 0.03 -0.04 1.64 1.74 2dpsA1 LEU 33 HB3 0.17 0.03 0.13 -0.04 1.64 1.93 2dpsA1 LEU 33 HG 0.17 -0.09 -0.39 -0.04 1.64 1.29 2dpsA1 LEU 33 HD13 0.28 -0.01 -0.14 -0.04 0.93 1.02 2dpsA1 LEU 33 HD23 0.19 0.08 -0.08 -0.04 0.89 1.04 2dpsA1 SER 34 H 0.13 0.06 -0.18 -0.55 8.46 7.93 2dpsA1 SER 34 HA 0.06 0.16 0.44 -0.75 4.49 4.39 2dpsA1 SER 34 HB2 0.04 0.04 0.08 -0.04 3.95 4.07 2dpsA1 SER 34 HB3 0.05 0.05 0.08 -0.04 3.93 4.08 2dpsA1 PRO 35 HA -0.00 0.12 0.40 -0.51 4.44 4.45 2dpsA1 PRO 35 HB2 -0.00 -0.01 0.10 -0.04 2.28 2.32 2dpsA1 PRO 35 HB3 -0.02 0.10 0.05 -0.04 2.02 2.11 2dpsA1 PRO 35 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 2dpsA1 PRO 35 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 2dpsA1 PRO 35 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 2dpsA1 PRO 35 HD3 0.03 0.15 0.25 -0.04 3.65 4.04 2dpsA1 ALA 36 H 0.02 0.10 -0.17 -0.55 8.40 7.80 2dpsA1 ALA 36 HA 0.00 0.12 0.37 -0.75 4.34 4.08 2dpsA1 ALA 36 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2dpsA1 ARG 37 H 0.06 0.02 -0.29 -0.55 8.46 7.70 2dpsA1 ARG 37 HA 0.06 0.11 0.38 -0.75 4.34 4.13 2dpsA1 ARG 37 HB2 0.03 -0.08 -0.01 -0.04 1.90 1.80 2dpsA1 ARG 37 HB3 0.17 0.03 -0.10 -0.04 1.80 1.86 2dpsA1 ARG 37 HG2 -0.12 0.05 -0.10 -0.04 1.67 1.47 2dpsA1 ARG 37 HG3 -0.24 0.03 -0.02 -0.04 1.67 1.41 2dpsA1 ARG 37 HD2 0.27 0.27 -0.03 -0.04 3.22 3.69 2dpsA1 ARG 37 HD3 -0.24 0.08 -0.02 -0.04 3.22 2.99 2dpsA1 LEU 38 H 0.15 0.56 -0.28 -0.55 8.37 8.25 2dpsA1 LEU 38 HA 0.38 0.05 0.39 -0.75 4.35 4.41 2dpsA1 LEU 38 HB2 0.09 0.08 0.07 -0.04 1.64 1.84 2dpsA1 LEU 38 HB3 0.18 -0.02 -0.09 -0.04 1.64 1.67 2dpsA1 LEU 38 HG 0.22 -0.04 -0.20 -0.04 1.64 1.58 2dpsA1 LEU 38 HD13 -0.17 -0.03 -0.13 -0.04 0.93 0.56 2dpsA1 LEU 38 HD23 0.38 -0.01 -0.03 -0.04 0.89 1.19 2dpsA1 LEU 39 H 0.07 0.67 0.00 -0.55 8.37 8.56 2dpsA1 LEU 39 HA 0.12 0.02 0.38 -0.75 4.35 4.11 2dpsA1 LEU 39 HB2 -0.02 0.07 0.18 -0.04 1.64 1.83 2dpsA1 LEU 39 HB3 -0.02 -0.00 -0.04 -0.04 1.64 1.53 2dpsA1 LEU 39 HG -0.32 -0.01 0.00 -0.04 1.64 1.27 2dpsA1 LEU 39 HD13 -0.31 -0.00 0.03 -0.04 0.93 0.61 2dpsA1 LEU 39 HD23 -0.20 -0.05 -0.03 -0.04 0.89 0.58 2dpsA1 MET 40 H 0.09 0.47 -0.26 -0.55 8.47 8.21 2dpsA1 MET 40 HA 0.06 -0.01 0.37 -0.75 4.52 4.18 2dpsA1 MET 40 HB2 0.08 -0.03 0.11 -0.04 2.15 2.27 2dpsA1 MET 40 HB3 0.21 0.13 0.09 -0.04 2.03 2.41 2dpsA1 MET 40 HG2 0.19 0.32 0.04 -0.04 2.63 3.14 2dpsA1 MET 40 HG3 0.16 -0.03 -0.11 -0.04 2.56 2.55 2dpsA1 MET 40 HE3 0.04 -0.00 0.02 -0.04 2.10 2.11 2dpsA1 ALA 41 H 0.05 0.38 -0.34 -0.55 8.40 7.94 2dpsA1 ALA 41 HA -0.82 -0.02 0.32 -0.75 4.34 3.06 2dpsA1 ALA 41 HB3 -0.10 0.03 0.01 -0.04 1.41 1.31 2dpsA1 TYR 42 H 0.13 0.40 -0.07 -0.55 8.29 8.20 2dpsA1 TYR 42 HA 0.12 0.09 0.51 -0.75 4.56 4.52 2dpsA1 TYR 42 HB2 0.06 0.09 0.14 -0.04 3.06 3.31 2dpsA1 TYR 42 HB3 0.08 -0.04 -0.03 -0.04 2.98 2.95 2dpsA1 TYR 42 HD2 0.11 0.06 -0.04 -0.04 7.15 7.24 2dpsA1 TYR 42 HE2 0.14 -0.06 -0.05 -0.04 6.85 6.84 2dpsA1 GLN 43 H 0.12 0.58 -0.05 -0.55 8.47 8.58 2dpsA1 GLN 43 HA 0.09 0.00 0.35 -0.75 4.36 4.05 2dpsA1 GLN 43 HB2 0.04 0.11 0.12 -0.04 2.15 2.37 2dpsA1 GLN 43 HB3 0.05 -0.06 0.01 -0.04 2.02 1.97 2dpsA1 GLN 43 HG2 0.07 -0.03 0.04 -0.04 2.40 2.44 2dpsA1 GLN 43 HG3 0.08 0.26 0.03 -0.04 2.39 2.72 2dpsA1 GLN 43 HE21 0.03 -0.07 -0.09 -0.04 6.97 6.80 2dpsA1 GLN 43 HE22 0.03 -0.03 -0.33 -0.04 7.69 7.32 2dpsA1 ARG 44 H -0.03 0.40 -0.53 -0.55 8.46 7.75 2dpsA1 ARG 44 HA 0.00 0.13 0.85 -0.75 4.34 4.57 2dpsA1 ARG 44 HB2 -0.15 0.10 0.05 -0.04 1.90 1.86 2dpsA1 ARG 44 HB3 -0.04 -0.08 0.13 -0.04 1.80 1.76 2dpsA1 ARG 44 HG2 0.01 -0.03 -0.12 -0.04 1.67 1.49 2dpsA1 ARG 44 HG3 -0.00 0.06 -0.10 -0.04 1.67 1.59 2dpsA1 ARG 44 HD2 0.05 -0.07 -0.03 -0.04 3.22 3.12 2dpsA1 ARG 44 HD3 0.05 0.02 -0.04 -0.04 3.22 3.20 2dpsA1 GLY 45 H 0.07 0.55 -0.23 -0.55 8.43 8.28 2dpsA1 GLY 45 HA2 0.29 -0.03 0.31 -0.51 4.01 4.07 2dpsA1 GLY 45 HA3 0.19 -0.04 0.48 -0.51 4.01 4.12 2dpsA1 ILE 46 H -0.09 0.81 0.13 -0.55 8.25 8.54 2dpsA1 ILE 46 HA -0.09 0.48 1.10 -0.75 4.18 4.92 2dpsA1 ILE 46 HB -0.50 -0.06 -0.00 -0.04 1.89 1.28 2dpsA1 ILE 46 HG12 -0.12 0.01 -0.22 -0.04 1.49 1.11 2dpsA1 ILE 46 HG13 -0.15 0.05 -0.54 -0.04 1.21 0.53 2dpsA1 ILE 46 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.72 2dpsA1 ILE 46 HD13 -0.39 -0.01 -0.14 -0.04 0.88 0.29 2dpsA1 PHE 47 H -0.35 0.42 0.36 -0.55 8.34 8.22 2dpsA1 PHE 47 HA -0.07 0.13 0.64 -0.75 4.62 4.57 2dpsA1 PHE 47 HB2 0.06 0.03 0.06 -0.04 3.15 3.27 2dpsA1 PHE 47 HB3 -0.12 0.04 -0.18 -0.04 3.06 2.76 2dpsA1 PHE 47 HD2 -0.01 0.14 -0.35 -0.04 7.28 7.03 2dpsA1 PHE 47 HE2 -0.30 -0.02 -0.12 -0.04 7.38 6.90 2dpsA1 PHE 47 HZ -0.28 -0.03 -0.10 -0.04 7.32 6.87 2dpsA1 PRO 48 HA -0.14 0.37 0.89 -0.51 4.44 5.05 2dpsA1 PRO 48 HB2 0.03 -0.05 -0.02 -0.04 2.28 2.20 2dpsA1 PRO 48 HB3 -1.32 0.03 -0.00 -0.04 2.02 0.69 2dpsA1 PRO 48 HG2 0.55 0.00 0.05 -0.04 2.03 2.59 2dpsA1 PRO 48 HG3 0.29 -0.00 0.02 -0.04 2.03 2.30 2dpsA1 PRO 48 HD2 0.42 0.10 0.22 -0.04 3.68 4.37 2dpsA1 PRO 48 HD3 0.35 0.15 0.09 -0.04 3.65 4.20 2dpsA1 TRP 49 H 0.34 0.62 0.27 -0.55 7.97 8.65 2dpsA1 TRP 49 HA -1.15 -0.01 0.42 -0.75 4.62 3.14 2dpsA1 TRP 49 HB2 -0.46 0.17 -0.15 -0.04 3.23 2.75 2dpsA1 TRP 49 HB3 -0.61 -0.01 -0.05 -0.04 3.23 2.51 2dpsA1 TRP 49 HD1 -1.69 0.07 0.03 -0.04 7.22 5.58 2dpsA1 TRP 49 HE1 -0.82 -0.03 -0.02 -0.04 10.20 9.29 2dpsA1 TRP 49 HE3 -0.10 0.03 -0.26 -0.04 7.59 7.22 2dpsA1 TRP 49 HZ2 -0.18 -0.01 -0.04 -0.04 7.44 7.17 2dpsA1 TRP 49 HZ3 0.03 -0.01 -0.07 -0.04 7.13 7.05 2dpsA1 TRP 49 HH2 -0.08 -0.01 -0.04 -0.04 7.19 7.02 2dpsA1 PHE 50 H -1.15 0.28 0.13 -0.55 8.34 7.04 2dpsA1 PHE 50 HA -0.54 0.05 0.54 -0.75 4.62 3.92 2dpsA1 PHE 50 HB2 -0.08 0.09 0.00 -0.04 3.15 3.13 2dpsA1 PHE 50 HB3 -0.01 0.09 -0.04 -0.04 3.06 3.06 2dpsA1 PHE 50 HD2 -0.06 0.09 -0.32 -0.04 7.28 6.96 2dpsA1 PHE 50 HE2 0.03 -0.02 -0.12 -0.04 7.38 7.23 2dpsA1 PHE 50 HZ 0.04 -0.09 -0.10 -0.04 7.32 7.12 2dpsA1 SER 51 H -0.22 0.11 0.13 -0.55 8.46 7.92 2dpsA1 SER 51 HA -0.26 0.10 0.55 -0.75 4.49 4.12 2dpsA1 SER 51 HB2 -0.04 0.12 0.10 -0.04 3.95 4.08 2dpsA1 SER 51 HB3 -0.11 -0.04 0.10 -0.04 3.93 3.85 2dpsA1 PRO 52 HA 0.05 0.02 0.52 -0.51 4.44 4.51 2dpsA1 PRO 52 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.24 2dpsA1 PRO 52 HB3 -0.07 -0.01 0.12 -0.04 2.02 2.03 2dpsA1 PRO 52 HG2 -0.03 -0.00 0.11 -0.04 2.03 2.07 2dpsA1 PRO 52 HG3 -0.06 0.15 0.05 -0.04 2.03 2.12 2dpsA1 PRO 52 HD2 -0.07 0.05 0.20 -0.04 3.68 3.81 2dpsA1 PRO 52 HD3 -0.14 0.20 0.18 -0.04 3.65 3.86 2dpsA1 GLY 53 H 0.10 0.14 0.12 -0.55 8.43 8.24 2dpsA1 GLY 53 HA2 0.04 -0.05 0.36 -0.51 4.01 3.85 2dpsA1 GLY 53 HA3 0.04 0.18 0.80 -0.51 4.01 4.52 2dpsA1 ASP 54 H 0.12 0.36 -0.36 -0.55 8.40 7.97 2dpsA1 ASP 54 HA 0.04 0.09 0.57 -0.75 4.63 4.57 2dpsA1 ASP 54 HB2 0.17 0.06 0.04 -0.04 2.71 2.93 2dpsA1 ASP 54 HB3 0.07 0.09 0.12 -0.04 2.70 2.95 2dpsA1 PRO 55 HA -0.16 0.07 0.56 -0.51 4.44 4.41 2dpsA1 PRO 55 HB2 -0.08 -0.02 0.08 -0.04 2.28 2.21 2dpsA1 PRO 55 HB3 -0.05 0.02 0.09 -0.04 2.02 2.04 2dpsA1 PRO 55 HG2 -0.04 0.07 -0.01 -0.04 2.03 2.00 2dpsA1 PRO 55 HG3 -0.02 0.03 0.05 -0.04 2.03 2.04 2dpsA1 PRO 55 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 2dpsA1 PRO 55 HD3 -0.00 0.15 0.14 -0.04 3.65 3.89 2dpsA1 ILE 56 H -0.34 0.05 0.09 -0.55 8.25 7.50 2dpsA1 ILE 56 HA -1.66 0.05 0.33 -0.75 4.18 2.15 2dpsA1 ILE 56 HB -0.07 0.06 0.01 -0.04 1.89 1.85 2dpsA1 ILE 56 HG12 -0.53 0.01 -0.11 -0.04 1.49 0.82 2dpsA1 ILE 56 HG13 -0.36 -0.09 -0.00 -0.04 1.21 0.73 2dpsA1 ILE 56 HG23 -0.72 0.02 -0.23 -0.04 0.93 -0.04 2dpsA1 ILE 56 HD13 0.06 0.02 -0.38 -0.04 0.88 0.55 2dpsA1 LEU 57 H -0.26 0.12 0.15 -0.55 8.37 7.83 2dpsA1 LEU 57 HA -0.08 0.26 1.10 -0.75 4.35 4.87 2dpsA1 LEU 57 HB2 0.45 0.30 0.25 -0.04 1.64 2.60 2dpsA1 LEU 57 HB3 -0.12 -0.01 0.10 -0.04 1.64 1.57 2dpsA1 LEU 57 HG 0.05 0.19 -0.07 -0.04 1.64 1.76 2dpsA1 LEU 57 HD13 0.24 -0.03 0.05 -0.04 0.93 1.15 2dpsA1 LEU 57 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.72 2dpsA1 TRP 58 H 0.07 0.62 0.38 -0.55 7.97 8.51 2dpsA1 TRP 58 HA 0.14 0.28 1.04 -0.75 4.62 5.33 2dpsA1 TRP 58 HB2 -0.02 -0.07 0.02 -0.04 3.23 3.13 2dpsA1 TRP 58 HB3 -0.04 0.05 -0.06 -0.04 3.23 3.13 2dpsA1 TRP 58 HD1 0.01 0.09 -0.53 -0.04 7.22 6.75 2dpsA1 TRP 58 HE1 0.02 0.40 -0.25 -0.04 10.20 10.33 2dpsA1 TRP 58 HE3 -0.00 0.01 -0.36 -0.04 7.59 7.21 2dpsA1 TRP 58 HZ2 0.12 0.08 0.01 -0.04 7.44 7.61 2dpsA1 TRP 58 HZ3 0.13 0.01 -0.11 -0.04 7.13 7.12 2dpsA1 TRP 58 HH2 0.20 -0.06 -0.09 -0.04 7.19 7.21 2dpsA1 TRP 59 H -0.00 0.56 0.40 -0.55 7.97 8.38 2dpsA1 TRP 59 HA -0.17 0.37 1.10 -0.75 4.62 5.16 2dpsA1 TRP 59 HB2 -1.31 -0.02 -0.04 -0.04 3.23 1.82 2dpsA1 TRP 59 HB3 -0.35 -0.02 -0.03 -0.04 3.23 2.79 2dpsA1 TRP 59 HD1 -0.12 0.16 -0.15 -0.04 7.22 7.07 2dpsA1 TRP 59 HE1 0.26 0.39 -0.01 -0.04 10.20 10.80 2dpsA1 TRP 59 HE3 -0.10 0.13 -0.33 -0.04 7.59 7.25 2dpsA1 TRP 59 HZ2 0.33 -0.01 -0.05 -0.04 7.44 7.67 2dpsA1 TRP 59 HZ3 -0.05 -0.10 -0.42 -0.04 7.13 6.53 2dpsA1 TRP 59 HH2 0.05 -0.06 -0.08 -0.04 7.19 7.06 2dpsA1 SER 60 H 0.06 0.31 0.10 -0.55 8.46 8.38 2dpsA1 SER 60 HA -0.00 0.15 0.64 -0.75 4.49 4.53 2dpsA1 SER 60 HB2 -0.04 0.03 -0.11 -0.04 3.95 3.79 2dpsA1 SER 60 HB3 0.00 -0.04 0.19 -0.04 3.93 4.05 2dpsA1 PRO 61 HA 0.08 0.02 0.34 -0.51 4.44 4.37 2dpsA1 PRO 61 HB2 0.02 0.13 -0.02 -0.04 2.28 2.38 2dpsA1 PRO 61 HB3 0.07 0.16 0.01 -0.04 2.02 2.23 2dpsA1 PRO 61 HG2 0.05 0.01 0.04 -0.04 2.03 2.09 2dpsA1 PRO 61 HG3 0.11 -0.02 -0.03 -0.04 2.03 2.05 2dpsA1 PRO 61 HD2 0.16 0.15 0.09 -0.04 3.68 4.04 2dpsA1 PRO 61 HD3 0.09 0.06 0.03 -0.04 3.65 3.79 2dpsA1 ASP 62 H 0.04 0.22 0.07 -0.55 8.40 8.18 2dpsA1 ASP 62 HA 0.04 -0.07 0.70 -0.75 4.63 4.54 2dpsA1 ASP 62 HB2 0.04 0.15 -0.09 -0.04 2.71 2.77 2dpsA1 ASP 62 HB3 0.03 0.05 0.17 -0.04 2.70 2.91 2dpsA1 PRO 63 HA 0.04 -0.08 0.42 -0.51 4.44 4.31 2dpsA1 PRO 63 HB2 0.03 0.08 -0.04 -0.04 2.28 2.30 2dpsA1 PRO 63 HB3 0.03 -0.08 -0.13 -0.04 2.02 1.81 2dpsA1 PRO 63 HG2 -0.00 0.02 -0.12 -0.04 2.03 1.88 2dpsA1 PRO 63 HG3 0.01 0.01 -0.03 -0.04 2.03 1.98 2dpsA1 PRO 63 HD2 0.00 0.12 0.34 -0.04 3.68 4.10 2dpsA1 PRO 63 HD3 0.01 0.06 0.18 -0.04 3.65 3.87 2dpsA1 ARG 64 H 0.02 0.52 0.20 -0.55 8.46 8.65 2dpsA1 ARG 64 HA -0.07 0.26 0.81 -0.75 4.34 4.59 2dpsA1 ARG 64 HB2 -0.08 0.09 -0.00 -0.04 1.90 1.86 2dpsA1 ARG 64 HB3 -0.08 -0.11 0.04 -0.04 1.80 1.61 2dpsA1 ARG 64 HG2 -1.10 -0.08 -0.05 -0.04 1.67 0.40 2dpsA1 ARG 64 HG3 -0.35 0.13 -0.05 -0.04 1.67 1.35 2dpsA1 ARG 64 HD2 -0.11 0.07 0.11 -0.04 3.22 3.25 2dpsA1 ARG 64 HD3 -0.22 0.08 0.02 -0.04 3.22 3.06 2dpsA1 ALA 65 H -0.12 0.81 0.13 -0.55 8.40 8.67 2dpsA1 ALA 65 HA -0.06 0.14 0.48 -0.75 4.34 4.14 2dpsA1 ALA 65 HB3 -0.11 -0.05 -0.61 -0.04 1.41 0.60 2dpsA1 VAL 66 H -0.08 0.86 0.40 -0.55 8.24 8.87 2dpsA1 VAL 66 HA -0.14 0.01 0.88 -0.75 4.13 4.13 2dpsA1 VAL 66 HB -0.10 0.02 -0.36 -0.04 2.12 1.64 2dpsA1 VAL 66 HG13 -0.32 -0.00 -0.24 -0.04 0.97 0.37 2dpsA1 VAL 66 HG23 -0.20 -0.02 -0.01 -0.04 0.95 0.68 2dpsA1 LEU 67 H -0.23 0.69 0.25 -0.55 8.37 8.53 2dpsA1 LEU 67 HA -0.09 0.13 0.84 -0.75 4.35 4.47 2dpsA1 LEU 67 HB2 -0.05 -0.01 -0.23 -0.04 1.64 1.32 2dpsA1 LEU 67 HB3 -0.04 -0.02 -0.04 -0.04 1.64 1.50 2dpsA1 LEU 67 HG 0.04 -0.04 -0.79 -0.04 1.64 0.81 2dpsA1 LEU 67 HD13 0.04 0.01 -0.38 -0.04 0.93 0.55 2dpsA1 LEU 67 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.65 2dpsA1 TRP 68 H 0.09 0.22 0.04 -0.55 7.97 7.77 2dpsA1 TRP 68 HA 0.03 0.21 0.64 -0.75 4.62 4.74 2dpsA1 TRP 68 HB2 0.01 -0.00 0.17 -0.04 3.23 3.37 2dpsA1 TRP 68 HB3 0.00 0.02 0.07 -0.04 3.23 3.28 2dpsA1 TRP 68 HD1 0.01 0.04 -0.00 -0.04 7.22 7.23 2dpsA1 TRP 68 HE1 0.03 -0.00 -0.08 -0.04 10.20 10.10 2dpsA1 TRP 68 HE3 -0.05 0.14 0.12 -0.04 7.59 7.76 2dpsA1 TRP 68 HZ2 -0.10 -0.03 -0.06 -0.04 7.44 7.20 2dpsA1 TRP 68 HZ3 -0.22 0.06 -0.02 -0.04 7.13 6.91 2dpsA1 TRP 68 HH2 -1.16 -0.01 -0.05 -0.04 7.19 5.94 2dpsA1 PRO 69 HA 0.12 0.03 0.26 -0.51 4.44 4.34 2dpsA1 PRO 69 HB2 0.14 0.06 -0.02 -0.04 2.28 2.42 2dpsA1 PRO 69 HB3 0.19 0.02 0.00 -0.04 2.02 2.19 2dpsA1 PRO 69 HG2 0.31 0.10 -0.36 -0.04 2.03 2.04 2dpsA1 PRO 69 HG3 0.28 -0.01 -0.10 -0.04 2.03 2.15 2dpsA1 PRO 69 HD2 0.29 0.21 0.14 -0.04 3.68 4.29 2dpsA1 PRO 69 HD3 0.12 0.16 0.39 -0.04 3.65 4.28 2dpsA1 GLU 70 H 0.16 0.12 -0.30 -0.55 8.60 8.04 2dpsA1 GLU 70 HA 0.05 0.13 0.48 -0.75 4.29 4.19 2dpsA1 GLU 70 HB2 0.07 -0.03 0.01 -0.04 2.09 2.10 2dpsA1 GLU 70 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 2dpsA1 GLU 70 HG2 0.02 0.02 0.00 -0.04 2.34 2.35 2dpsA1 GLU 70 HG3 0.05 0.02 -0.00 -0.04 2.34 2.36 2dpsA1 SER 71 H 0.17 0.62 -0.29 -0.55 8.46 8.41 2dpsA1 SER 71 HA 0.07 0.13 0.69 -0.75 4.49 4.63 2dpsA1 SER 71 HB2 0.21 0.07 0.09 -0.04 3.95 4.28 2dpsA1 SER 71 HB3 0.11 -0.02 0.16 -0.04 3.93 4.14 2dpsA1 LEU 72 H 0.07 0.26 -0.45 -0.55 8.37 7.71 2dpsA1 LEU 72 HA 0.05 0.17 0.41 -0.75 4.35 4.23 2dpsA1 LEU 72 HB2 0.04 -0.01 0.02 -0.04 1.64 1.65 2dpsA1 LEU 72 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 2dpsA1 LEU 72 HG -0.03 -0.01 -0.40 -0.04 1.64 1.15 2dpsA1 LEU 72 HD13 -0.02 0.05 0.01 -0.04 0.93 0.93 2dpsA1 LEU 72 HD23 -0.03 -0.03 -0.17 -0.04 0.89 0.62 2dpsA1 HIS 73 H 0.10 0.65 0.19 -0.55 8.41 8.81 2dpsA1 HIS 73 HA -0.01 0.09 0.65 -0.75 4.63 4.61 2dpsA1 HIS 73 HB2 -0.01 0.07 -0.01 -0.04 3.26 3.28 2dpsA1 HIS 73 HB3 -0.03 0.07 0.04 -0.04 3.20 3.24 2dpsA1 HIS 73 HD2 -0.00 0.05 -0.03 -0.04 6.97 6.95 2dpsA1 HIS 73 HE1 -0.01 -0.13 -0.07 -0.04 7.75 7.49 2dpsA1 ILE 74 H -0.44 0.25 0.09 -0.55 8.25 7.59 2dpsA1 ILE 74 HA -0.21 0.08 0.89 -0.75 4.18 4.19 2dpsA1 ILE 74 HB -0.14 0.02 0.11 -0.04 1.89 1.84 2dpsA1 ILE 74 HG12 -0.11 -0.02 -0.22 -0.04 1.49 1.10 2dpsA1 ILE 74 HG13 -0.10 0.09 -0.66 -0.04 1.21 0.50 2dpsA1 ILE 74 HG23 -0.09 0.01 -0.13 -0.04 0.93 0.68 2dpsA1 ILE 74 HD13 -0.08 0.00 -0.09 -0.04 0.88 0.67 2dpsA1 SER 75 H -0.19 0.13 0.06 -0.55 8.46 7.92 2dpsA1 SER 75 HA -0.12 0.15 0.38 -0.75 4.49 4.14 2dpsA1 SER 75 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 2dpsA1 SER 75 HB3 0.02 0.16 0.13 -0.04 3.93 4.19 2dpsA1 ARG 76 H -0.00 0.18 0.20 -0.55 8.46 8.28 2dpsA1 ARG 76 HA -0.01 0.20 0.51 -0.75 4.34 4.28 2dpsA1 ARG 76 HB2 0.01 -0.04 0.13 -0.04 1.90 1.97 2dpsA1 ARG 76 HB3 0.01 0.05 0.03 -0.04 1.80 1.85 2dpsA1 ARG 76 HG2 0.01 0.07 0.06 -0.04 1.67 1.76 2dpsA1 ARG 76 HG3 0.01 -0.01 0.09 -0.04 1.67 1.73 2dpsA1 ARG 76 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 2dpsA1 ARG 76 HD3 0.01 0.04 0.02 -0.04 3.22 3.26 2dpsA1 SER 77 H 0.01 0.06 -0.08 -0.55 8.46 7.91 2dpsA1 SER 77 HA 0.04 0.15 0.45 -0.75 4.49 4.38 2dpsA1 SER 77 HB2 0.03 0.07 0.02 -0.04 3.95 4.03 2dpsA1 SER 77 HB3 0.02 0.04 0.08 -0.04 3.93 4.02 2dpsA1 MET 78 H -0.01 0.06 -0.41 -0.55 8.47 7.56 2dpsA1 MET 78 HA 0.03 0.08 0.42 -0.75 4.52 4.29 2dpsA1 MET 78 HB2 -0.05 -0.06 0.03 -0.04 2.15 2.03 2dpsA1 MET 78 HB3 -0.04 0.18 -0.02 -0.04 2.03 2.10 2dpsA1 MET 78 HG2 -0.06 0.05 -0.08 -0.04 2.63 2.50 2dpsA1 MET 78 HG3 0.00 0.06 -0.32 -0.04 2.56 2.26 2dpsA1 MET 78 HE3 0.02 0.03 -0.14 -0.04 2.10 1.98 2dpsA1 LYS 79 H 0.02 0.38 -0.24 -0.55 8.42 8.02 2dpsA1 LYS 79 HA 0.08 0.06 0.34 -0.75 4.32 4.04 2dpsA1 LYS 79 HB2 0.02 0.07 0.11 -0.04 1.87 2.04 2dpsA1 LYS 79 HB3 0.03 0.01 -0.03 -0.04 1.79 1.76 2dpsA1 LYS 79 HG2 -0.00 -0.00 -0.00 -0.04 1.46 1.41 2dpsA1 LYS 79 HG3 -0.03 0.14 -0.01 -0.04 1.46 1.51 2dpsA1 LYS 79 HD2 -0.01 -0.08 -0.01 -0.04 1.69 1.55 2dpsA1 LYS 79 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 2dpsA1 LYS 79 HE2 -0.07 0.22 0.01 -0.04 2.99 3.11 2dpsA1 LYS 79 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.87 2dpsA1 ARG 80 H 0.06 0.33 -0.38 -0.55 8.46 7.92 2dpsA1 ARG 80 HA 0.04 0.05 0.36 -0.75 4.34 4.03 2dpsA1 ARG 80 HB2 0.06 0.06 0.18 -0.04 1.90 2.16 2dpsA1 ARG 80 HB3 0.07 0.01 -0.05 -0.04 1.80 1.79 2dpsA1 ARG 80 HG2 0.03 -0.01 0.00 -0.04 1.67 1.65 2dpsA1 ARG 80 HG3 0.03 -0.00 0.03 -0.04 1.67 1.68 2dpsA1 ARG 80 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2dpsA1 ARG 80 HD3 0.03 0.08 -0.02 -0.04 3.22 3.26 2dpsA1 PHE 81 H 0.22 0.31 -0.28 -0.55 8.34 8.04 2dpsA1 PHE 81 HA -0.00 0.05 0.33 -0.75 4.62 4.24 2dpsA1 PHE 81 HB2 0.01 0.02 0.10 -0.04 3.15 3.25 2dpsA1 PHE 81 HB3 0.03 0.09 0.18 -0.04 3.06 3.32 2dpsA1 PHE 81 HD2 0.03 0.02 -0.17 -0.04 7.28 7.12 2dpsA1 PHE 81 HE2 -0.03 -0.02 -0.07 -0.04 7.38 7.21 2dpsA1 PHE 81 HZ -0.28 0.02 -0.06 -0.04 7.32 6.96 2dpsA1 HIS 82 H 0.31 0.78 -0.02 -0.55 8.41 8.93 2dpsA1 HIS 82 HA 0.10 -0.02 0.37 -0.75 4.63 4.33 2dpsA1 HIS 82 HB2 0.07 -0.04 0.05 -0.04 3.26 3.30 2dpsA1 HIS 82 HB3 0.02 0.07 0.03 -0.04 3.20 3.28 2dpsA1 HIS 82 HD2 -0.08 0.02 -0.12 -0.04 6.97 6.75 2dpsA1 HIS 82 HE1 -1.51 -0.02 -0.04 -0.04 7.75 6.14 2dpsA1 LYS 83 H 0.06 0.44 -0.40 -0.55 8.42 7.96 2dpsA1 LYS 83 HA -0.03 0.03 0.50 -0.75 4.32 4.06 2dpsA1 LYS 83 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 2dpsA1 LYS 83 HB3 0.00 0.11 0.07 -0.04 1.79 1.93 2dpsA1 LYS 83 HG2 -0.01 -0.00 0.00 -0.04 1.46 1.41 2dpsA1 LYS 83 HG3 0.01 -0.03 0.08 -0.04 1.46 1.47 2dpsA1 LYS 83 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 2dpsA1 LYS 83 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 2dpsA1 LYS 83 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2dpsA1 LYS 83 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 2dpsA1 ARG 84 H -0.10 0.35 -0.41 -0.55 8.46 7.74 2dpsA1 ARG 84 HA -0.10 0.12 0.77 -0.75 4.34 4.38 2dpsA1 ARG 84 HB2 -0.16 0.04 0.08 -0.04 1.90 1.82 2dpsA1 ARG 84 HB3 -0.13 -0.07 0.16 -0.04 1.80 1.72 2dpsA1 ARG 84 HG2 -0.06 -0.03 -0.04 -0.04 1.67 1.50 2dpsA1 ARG 84 HG3 -0.05 -0.05 -0.34 -0.04 1.67 1.19 2dpsA1 ARG 84 HD2 -0.04 0.12 -0.02 -0.04 3.22 3.24 2dpsA1 ARG 84 HD3 -0.05 -0.07 -0.01 -0.04 3.22 3.05 2dpsA1 SER 85 H -0.13 0.21 -0.39 -0.55 8.46 7.60 2dpsA1 SER 85 HA -0.54 0.06 0.34 -0.75 4.49 3.59 2dpsA1 SER 85 HB2 -0.01 -0.02 0.19 -0.04 3.95 4.06 2dpsA1 SER 85 HB3 0.21 0.06 0.11 -0.04 3.93 4.26 2dpsA1 PRO 86 HA -0.13 0.15 0.65 -0.51 4.44 4.60 2dpsA1 PRO 86 HB2 -0.19 -0.06 0.14 -0.04 2.28 2.13 2dpsA1 PRO 86 HB3 -0.26 0.06 0.09 -0.04 2.02 1.88 2dpsA1 PRO 86 HG2 -1.22 -0.01 -0.12 -0.04 2.03 0.64 2dpsA1 PRO 86 HG3 -0.52 -0.01 0.02 -0.04 2.03 1.47 2dpsA1 PRO 86 HD2 -0.80 0.03 0.16 -0.04 3.68 3.02 2dpsA1 PRO 86 HD3 -0.92 0.23 0.12 -0.04 3.65 3.04 2dpsA1 TYR 87 H 0.03 0.07 -0.20 -0.55 8.29 7.64 2dpsA1 TYR 87 HA 0.14 0.35 1.05 -0.75 4.56 5.34 2dpsA1 TYR 87 HB2 0.23 -0.02 -0.05 -0.04 3.06 3.18 2dpsA1 TYR 87 HB3 0.17 -0.01 -0.04 -0.04 2.98 3.06 2dpsA1 TYR 87 HD2 0.20 0.10 -0.19 -0.04 7.15 7.21 2dpsA1 TYR 87 HE2 0.15 0.02 -0.22 -0.04 6.85 6.77 2dpsA1 ARG 88 H 0.36 0.48 0.42 -0.55 8.46 9.16 2dpsA1 ARG 88 HA 0.21 0.33 0.98 -0.75 4.34 5.11 2dpsA1 ARG 88 HB2 0.23 -0.07 0.14 -0.04 1.90 2.15 2dpsA1 ARG 88 HB3 0.11 0.02 0.06 -0.04 1.80 1.95 2dpsA1 ARG 88 HG2 -0.02 0.08 0.07 -0.04 1.67 1.77 2dpsA1 ARG 88 HG3 0.07 -0.04 -0.12 -0.04 1.67 1.53 2dpsA1 ARG 88 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.07 2dpsA1 ARG 88 HD3 -0.04 0.02 0.00 -0.04 3.22 3.16 2dpsA1 VAL 89 H 0.28 0.72 0.41 -0.55 8.24 9.09 2dpsA1 VAL 89 HA 0.18 0.41 1.31 -0.75 4.13 5.27 2dpsA1 VAL 89 HB 0.24 -0.10 0.13 -0.04 2.12 2.35 2dpsA1 VAL 89 HG13 0.06 0.03 -0.03 -0.04 0.97 0.98 2dpsA1 VAL 89 HG23 0.20 0.01 -0.20 -0.04 0.95 0.92 2dpsA1 THR 90 H 0.11 0.48 0.41 -0.55 8.28 8.72 2dpsA1 THR 90 HA -0.08 0.14 1.18 -0.75 4.39 4.88 2dpsA1 THR 90 HB -0.93 0.13 0.05 -0.04 4.32 3.52 2dpsA1 THR 90 HG23 -0.48 0.00 -0.24 -0.04 1.22 0.47 2dpsA1 MET 91 H 0.02 0.68 0.36 -0.55 8.47 8.98 2dpsA1 MET 91 HA 0.16 0.21 1.13 -0.75 4.52 5.26 2dpsA1 MET 91 HB2 0.05 -0.03 -0.02 -0.04 2.15 2.11 2dpsA1 MET 91 HB3 0.07 0.08 0.15 -0.04 2.03 2.29 2dpsA1 MET 91 HG2 0.29 0.04 -0.28 -0.04 2.63 2.64 2dpsA1 MET 91 HG3 0.31 -0.07 0.04 -0.04 2.56 2.80 2dpsA1 MET 91 HE3 -0.45 -0.05 -0.08 -0.04 2.10 1.48 2dpsA1 ASN 92 H 0.28 0.72 0.31 -0.55 8.53 9.30 2dpsA1 ASN 92 HA 0.30 -0.17 0.36 -0.75 4.76 4.50 2dpsA1 ASN 92 HB2 0.34 0.21 -0.22 -0.04 2.88 3.16 2dpsA1 ASN 92 HB3 0.40 0.00 0.26 -0.04 2.79 3.41 2dpsA1 ASN 92 HD21 0.70 -0.06 0.05 -0.04 7.03 7.68 2dpsA1 ASN 92 HD22 0.45 0.57 0.01 -0.04 7.74 8.73 2dpsA1 TYR 93 H 0.42 -0.04 -0.30 -0.55 8.29 7.82 2dpsA1 TYR 93 HA 0.18 0.26 0.70 -0.75 4.56 4.94 2dpsA1 TYR 93 HB2 0.41 -0.12 -0.08 -0.04 3.06 3.23 2dpsA1 TYR 93 HB3 0.41 0.01 -0.16 -0.04 2.98 3.20 2dpsA1 TYR 93 HD2 0.03 0.08 -0.19 -0.04 7.15 7.03 2dpsA1 TYR 93 HE2 -0.04 0.01 -0.21 -0.04 6.85 6.56 2dpsA1 ALA 94 H 0.31 0.01 -0.15 -0.55 8.40 8.02 2dpsA1 ALA 94 HA 0.19 0.26 0.73 -0.75 4.34 4.77 2dpsA1 ALA 94 HB3 0.26 0.02 -0.03 -0.04 1.41 1.63 2dpsA1 PHE 95 H 0.09 0.32 -0.16 -0.55 8.34 8.05 2dpsA1 PHE 95 HA -0.18 0.03 0.27 -0.75 4.62 3.99 2dpsA1 PHE 95 HB2 -1.03 0.08 0.04 -0.04 3.15 2.21 2dpsA1 PHE 95 HB3 -0.69 0.01 0.04 -0.04 3.06 2.38 2dpsA1 PHE 95 HD2 -0.39 -0.06 -0.31 -0.04 7.28 6.49 2dpsA1 PHE 95 HE2 -0.03 0.04 -0.28 -0.04 7.38 7.07 2dpsA1 PHE 95 HZ 0.12 0.02 -0.14 -0.04 7.32 7.28 2dpsA1 GLY 96 H 0.10 0.15 -0.22 -0.55 8.43 7.91 2dpsA1 GLY 96 HA2 0.08 0.08 0.28 -0.51 4.01 3.94 2dpsA1 GLY 96 HA3 0.18 0.09 0.21 -0.51 4.01 3.98 2dpsA1 GLN 97 H -0.01 0.14 -0.28 -0.55 8.47 7.79 2dpsA1 GLN 97 HA -0.10 0.09 0.44 -0.75 4.36 4.02 2dpsA1 GLN 97 HB2 -0.00 0.06 0.08 -0.04 2.15 2.24 2dpsA1 GLN 97 HB3 -0.06 0.02 -0.04 -0.04 2.02 1.89 2dpsA1 GLN 97 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.39 2dpsA1 GLN 97 HG3 0.04 -0.06 -0.03 -0.04 2.39 2.30 2dpsA1 GLN 97 HE21 0.18 0.05 -0.02 -0.04 6.97 7.14 2dpsA1 GLN 97 HE22 0.11 -0.02 -0.02 -0.04 7.69 7.72 2dpsA1 VAL 98 H -0.18 0.48 -0.18 -0.55 8.24 7.80 2dpsA1 VAL 98 HA -0.02 0.03 0.27 -0.75 4.13 3.66 2dpsA1 VAL 98 HB -0.34 0.12 0.06 -0.04 2.12 1.91 2dpsA1 VAL 98 HG13 0.03 0.00 -0.34 -0.04 0.97 0.62 2dpsA1 VAL 98 HG23 -0.08 0.04 -0.09 -0.04 0.95 0.78 2dpsA1 ILE 99 H -0.59 0.55 -0.11 -0.55 8.25 7.54 2dpsA1 ILE 99 HA -0.68 0.04 0.28 -0.75 4.18 3.07 2dpsA1 ILE 99 HB -1.24 0.02 -0.00 -0.04 1.89 0.62 2dpsA1 ILE 99 HG12 -0.48 0.00 -0.18 -0.04 1.49 0.79 2dpsA1 ILE 99 HG13 -1.13 -0.01 -0.05 -0.04 1.21 -0.02 2dpsA1 ILE 99 HG23 -0.29 0.04 -0.06 -0.04 0.93 0.59 2dpsA1 ILE 99 HD13 -0.36 0.00 -0.11 -0.04 0.88 0.38 2dpsA1 GLU 100 H -0.30 0.45 -0.33 -0.55 8.60 7.88 2dpsA1 GLU 100 HA -0.24 0.04 0.37 -0.75 4.29 3.70 2dpsA1 GLU 100 HB2 -0.20 0.08 0.15 -0.04 2.09 2.08 2dpsA1 GLU 100 HB3 -0.18 -0.03 -0.03 -0.04 1.99 1.70 2dpsA1 GLU 100 HG2 -0.13 0.11 0.05 -0.04 2.34 2.33 2dpsA1 GLU 100 HG3 -0.09 -0.08 -0.07 -0.04 2.34 2.06 2dpsA1 GLY 101 H -0.48 0.60 -0.28 -0.55 8.43 7.73 2dpsA1 GLY 101 HA2 -0.67 0.00 0.34 -0.51 4.01 3.17 2dpsA1 GLY 101 HA3 -1.62 0.01 0.20 -0.51 4.01 2.09 2dpsA1 CYS 102 H -0.42 0.48 -0.29 -0.55 8.50 7.72 2dpsA1 CYS 102 HA -0.07 0.01 0.36 -0.75 4.58 4.12 2dpsA1 CYS 102 HB2 -0.08 0.10 0.02 -0.04 2.97 2.97 2dpsA1 CYS 102 HB3 0.07 -0.03 -0.10 -0.04 2.97 2.87 2dpsA1 ALA 103 H -0.27 0.38 -0.30 -0.55 8.40 7.65 2dpsA1 ALA 103 HA -0.20 0.00 0.48 -0.75 4.34 3.87 2dpsA1 ALA 103 HB3 -0.25 0.01 0.07 -0.04 1.41 1.20 2dpsA1 SER 104 H -0.23 0.52 -0.14 -0.55 8.46 8.07 2dpsA1 SER 104 HA -0.11 0.15 0.48 -0.75 4.49 4.25 2dpsA1 SER 104 HB2 -0.11 -0.12 0.11 -0.04 3.95 3.80 2dpsA1 SER 104 HB3 -0.14 -0.05 0.04 -0.04 3.93 3.75 2dpsA1 ASP 105 H -0.11 0.24 -0.78 -0.55 8.40 7.20 2dpsA1 ASP 105 HA -0.04 -0.07 0.57 -0.75 4.63 4.34 2dpsA1 ASP 105 HB2 -0.04 0.11 0.12 -0.04 2.71 2.87 2dpsA1 ASP 105 HB3 -0.01 0.12 0.08 -0.04 2.70 2.85 2dpsA1 ARG 106 H -0.01 0.01 0.19 -0.55 8.46 8.10 2dpsA1 ARG 106 HA -0.00 -0.08 0.33 -0.75 4.34 3.84 2dpsA1 ARG 106 HB2 0.01 0.62 0.48 -0.04 1.90 2.96 2dpsA1 ARG 106 HB3 0.01 -0.03 0.25 -0.04 1.80 1.98 2dpsA1 ARG 106 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 2dpsA1 ARG 106 HG3 0.01 -0.11 -0.20 -0.04 1.67 1.33 2dpsA1 ARG 106 HD2 0.04 -0.09 0.01 -0.04 3.22 3.13 2dpsA1 ARG 106 HD3 0.05 0.04 -0.03 -0.04 3.22 3.24 2dpsA1 GLU 107 H -0.02 0.00 0.02 -0.55 8.60 8.05 2dpsA1 GLU 107 HA -0.02 -0.02 0.20 -0.75 4.29 3.70 2dpsA1 GLU 107 HB2 -0.01 0.31 -0.17 -0.04 2.09 2.17 2dpsA1 GLU 107 HB3 -0.01 0.01 0.18 -0.04 1.99 2.13 2dpsA1 GLU 107 HG2 -0.01 -0.07 -0.06 -0.04 2.34 2.16 2dpsA1 GLU 107 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.27 2dpsA1 THR 110 HA 0.10 -0.12 0.26 -0.75 4.39 3.89 2dpsA1 THR 110 HB -0.00 0.28 0.21 -0.04 4.32 4.76 2dpsA1 THR 110 HG23 -0.21 -0.16 0.01 -0.04 1.22 0.82 2dpsA1 TRP 111 H 0.41 0.09 0.09 -0.55 7.97 8.02 2dpsA1 TRP 111 HA -0.34 0.05 0.40 -0.75 4.62 3.98 2dpsA1 TRP 111 HB2 -0.90 0.41 0.13 -0.04 3.23 2.83 2dpsA1 TRP 111 HB3 -0.71 -0.06 0.01 -0.04 3.23 2.42 2dpsA1 TRP 111 HD1 0.00 -0.01 0.07 -0.04 7.22 7.24 2dpsA1 TRP 111 HE1 0.04 0.05 -0.04 -0.04 10.20 10.20 2dpsA1 TRP 111 HE3 -1.06 0.09 0.01 -0.04 7.59 6.58 2dpsA1 TRP 111 HZ2 -0.04 0.02 -0.06 -0.04 7.44 7.32 2dpsA1 TRP 111 HZ3 -0.13 -0.06 -0.18 -0.04 7.13 6.72 2dpsA1 TRP 111 HH2 0.06 0.03 -0.06 -0.04 7.19 7.17 2dpsA1 ILE 112 H -0.75 0.10 -0.56 -0.55 8.25 6.49 2dpsA1 ILE 112 HA -1.30 -0.05 0.38 -0.75 4.18 2.45 2dpsA1 ILE 112 HB -0.44 0.10 0.09 -0.04 1.89 1.61 2dpsA1 ILE 112 HG12 -1.09 -0.02 -0.09 -0.04 1.49 0.24 2dpsA1 ILE 112 HG13 -0.90 -0.04 -0.06 -0.04 1.21 0.17 2dpsA1 ILE 112 HG23 -0.44 -0.01 -0.19 -0.04 0.93 0.25 2dpsA1 ILE 112 HD13 -0.16 0.03 -0.25 -0.04 0.88 0.46 2dpsA1 THR 113 H -0.52 0.18 0.38 -0.55 8.28 7.77 2dpsA1 THR 113 HA -0.20 0.26 0.69 -0.75 4.39 4.39 2dpsA1 THR 113 HB -0.19 0.25 0.11 -0.04 4.32 4.45 2dpsA1 THR 113 HG23 -0.08 -0.06 0.01 -0.04 1.22 1.04 2dpsA1 ARG 114 H -0.09 0.24 0.14 -0.55 8.46 8.20 2dpsA1 ARG 114 HA -0.08 0.09 0.33 -0.75 4.34 3.93 2dpsA1 ARG 114 HB2 -0.06 0.09 0.14 -0.04 1.90 2.03 2dpsA1 ARG 114 HB3 -0.04 -0.04 0.11 -0.04 1.80 1.80 2dpsA1 ARG 114 HG2 -0.03 0.00 -0.12 -0.04 1.67 1.48 2dpsA1 ARG 114 HG3 -0.04 -0.04 0.02 -0.04 1.67 1.57 2dpsA1 ARG 114 HD2 -0.05 0.02 0.00 -0.04 3.22 3.15 2dpsA1 ARG 114 HD3 -0.04 0.03 0.02 -0.04 3.22 3.18 2dpsA1 GLY 115 H -0.02 0.11 -0.23 -0.55 8.43 7.74 2dpsA1 GLY 115 HA2 0.02 0.06 0.37 -0.51 4.01 3.96 2dpsA1 GLY 115 HA3 0.04 0.07 0.24 -0.51 4.01 3.86 2dpsA1 VAL 116 H -0.07 0.10 -0.20 -0.55 8.24 7.52 2dpsA1 VAL 116 HA 0.13 0.04 0.36 -0.75 4.13 3.90 2dpsA1 VAL 116 HB -0.42 0.09 0.13 -0.04 2.12 1.87 2dpsA1 VAL 116 HG13 -0.47 0.01 -0.13 -0.04 0.97 0.34 2dpsA1 VAL 116 HG23 -0.31 0.02 0.06 -0.04 0.95 0.68 2dpsA1 VAL 117 H -0.10 0.61 -0.23 -0.55 8.24 7.97 2dpsA1 VAL 117 HA -0.02 0.00 0.28 -0.75 4.13 3.63 2dpsA1 VAL 117 HB -0.06 0.11 0.09 -0.04 2.12 2.22 2dpsA1 VAL 117 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.74 2dpsA1 VAL 117 HG23 -0.19 0.04 -0.23 -0.04 0.95 0.53 2dpsA1 GLU 118 H 0.03 0.67 -0.05 -0.55 8.60 8.70 2dpsA1 GLU 118 HA 0.07 -0.01 0.41 -0.75 4.29 4.01 2dpsA1 GLU 118 HB2 0.04 0.10 0.15 -0.04 2.09 2.33 2dpsA1 GLU 118 HB3 0.02 -0.05 0.02 -0.04 1.99 1.95 2dpsA1 GLU 118 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.24 2dpsA1 GLU 118 HG3 -0.01 0.18 0.07 -0.04 2.34 2.54 2dpsA1 ALA 119 H 0.11 0.60 -0.14 -0.55 8.40 8.42 2dpsA1 ALA 119 HA 0.06 -0.00 0.42 -0.75 4.34 4.06 2dpsA1 ALA 119 HB3 0.11 0.04 0.13 -0.04 1.41 1.65 2dpsA1 TYR 120 H 0.36 0.62 -0.07 -0.55 8.29 8.65 2dpsA1 TYR 120 HA 0.14 0.07 0.58 -0.75 4.56 4.59 2dpsA1 TYR 120 HB2 0.16 0.09 0.06 -0.04 3.06 3.33 2dpsA1 TYR 120 HB3 0.39 -0.07 -0.01 -0.04 2.98 3.25 2dpsA1 TYR 120 HD2 0.22 0.14 0.00 -0.04 7.15 7.47 2dpsA1 TYR 120 HE2 0.30 0.00 -0.04 -0.04 6.85 7.06 2dpsA1 HIS 121 H 0.28 0.51 -0.29 -0.55 8.41 8.36 2dpsA1 HIS 121 HA -0.00 -0.04 0.41 -0.75 4.63 4.24 2dpsA1 HIS 121 HB2 0.11 0.32 0.18 -0.04 3.26 3.83 2dpsA1 HIS 121 HB3 0.05 0.08 0.10 -0.04 3.20 3.39 2dpsA1 HIS 121 HD2 0.12 0.01 -0.05 -0.04 6.97 7.01 2dpsA1 HIS 121 HE1 0.11 0.03 -0.00 -0.04 7.75 7.84 2dpsA1 ARG 122 H 0.10 0.57 -0.16 -0.55 8.46 8.42 2dpsA1 ARG 122 HA 0.04 0.02 0.46 -0.75 4.34 4.11 2dpsA1 ARG 122 HB2 0.03 0.22 0.23 -0.04 1.90 2.33 2dpsA1 ARG 122 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.71 2dpsA1 ARG 122 HG2 0.03 -0.03 0.07 -0.04 1.67 1.69 2dpsA1 ARG 122 HG3 0.04 0.04 0.04 -0.04 1.67 1.76 2dpsA1 ARG 122 HD2 0.02 -0.03 0.05 -0.04 3.22 3.21 2dpsA1 ARG 122 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 2dpsA1 LEU 123 H -0.05 0.39 -0.17 -0.55 8.37 8.00 2dpsA1 LEU 123 HA -0.05 0.04 0.43 -0.75 4.35 4.02 2dpsA1 LEU 123 HB2 -0.09 0.16 0.18 -0.04 1.64 1.84 2dpsA1 LEU 123 HB3 -0.10 -0.07 0.01 -0.04 1.64 1.45 2dpsA1 LEU 123 HG -0.14 0.18 0.10 -0.04 1.64 1.74 2dpsA1 LEU 123 HD13 -0.18 -0.01 -0.05 -0.04 0.93 0.65 2dpsA1 LEU 123 HD23 -0.08 -0.01 0.04 -0.04 0.89 0.80 2dpsA1 HIS 124 H -0.27 0.45 -0.29 -0.55 8.41 7.75 2dpsA1 HIS 124 HA -0.55 0.23 0.68 -0.75 4.63 4.24 2dpsA1 HIS 124 HB2 -2.15 -0.05 0.05 -0.04 3.26 1.07 2dpsA1 HIS 124 HB3 -0.98 0.09 0.22 -0.04 3.20 2.49 2dpsA1 HIS 124 HD2 -0.37 -0.02 -0.04 -0.04 6.97 6.49 2dpsA1 HIS 124 HE1 0.10 0.04 0.08 -0.04 7.75 7.92 2dpsA1 GLU 125 H -0.18 0.62 0.01 -0.55 8.60 8.51 2dpsA1 GLU 125 HA -0.27 -0.00 0.43 -0.75 4.29 3.69 2dpsA1 GLU 125 HB2 0.02 0.12 0.24 -0.04 2.09 2.43 2dpsA1 GLU 125 HB3 -0.03 0.07 0.13 -0.04 1.99 2.12 2dpsA1 GLU 125 HG2 -0.02 0.00 0.04 -0.04 2.34 2.32 2dpsA1 GLU 125 HG3 -0.01 -0.03 0.10 -0.04 2.34 2.36 2dpsA1 LEU 126 H -0.10 0.44 -0.26 -0.55 8.37 7.91 2dpsA1 LEU 126 HA -0.02 0.07 0.59 -0.75 4.35 4.23 2dpsA1 LEU 126 HB2 0.09 -0.01 0.08 -0.04 1.64 1.75 2dpsA1 LEU 126 HB3 0.10 -0.04 0.13 -0.04 1.64 1.78 2dpsA1 LEU 126 HG -0.01 0.34 0.09 -0.04 1.64 2.01 2dpsA1 LEU 126 HD13 0.00 -0.05 -0.06 -0.04 0.93 0.78 2dpsA1 LEU 126 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2dpsA1 GLY 127 H -0.22 0.40 -0.44 -0.55 8.43 7.62 2dpsA1 GLY 127 HA2 -0.16 0.06 0.33 -0.51 4.01 3.73 2dpsA1 GLY 127 HA3 -0.15 0.08 0.65 -0.51 4.01 4.08 2dpsA1 HIS 128 H -0.16 0.61 0.25 -0.55 8.41 8.56 2dpsA1 HIS 128 HA -0.16 0.26 1.08 -0.75 4.63 5.06 2dpsA1 HIS 128 HB2 -0.15 -0.05 0.11 -0.04 3.26 3.13 2dpsA1 HIS 128 HB3 -0.14 -0.04 0.07 -0.04 3.20 3.06 2dpsA1 HIS 128 HD2 -0.00 0.07 0.07 -0.04 6.97 7.06 2dpsA1 HIS 128 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 2dpsA1 ALA 129 H -0.35 0.26 -0.10 -0.55 8.40 7.67 2dpsA1 ALA 129 HA -0.22 0.31 1.07 -0.75 4.34 4.74 2dpsA1 ALA 129 HB3 -0.05 -0.05 -0.02 -0.04 1.41 1.25 2dpsA1 HIS 130 H 0.11 0.60 0.37 -0.55 8.41 8.95 2dpsA1 HIS 130 HA 0.29 0.16 0.95 -0.75 4.63 5.28 2dpsA1 HIS 130 HB2 0.06 -0.04 -0.09 -0.04 3.26 3.16 2dpsA1 HIS 130 HB3 0.30 0.00 0.07 -0.04 3.20 3.53 2dpsA1 HIS 130 HD2 -0.98 -0.07 -0.17 -0.04 6.97 5.70 2dpsA1 HIS 130 HE1 -0.31 0.09 -0.20 -0.04 7.75 7.28 2dpsA1 SER 131 H 0.41 0.19 0.28 -0.55 8.46 8.79 2dpsA1 SER 131 HA 0.19 0.37 1.21 -0.75 4.49 5.50 2dpsA1 SER 131 HB2 -0.03 0.08 0.01 -0.04 3.95 3.97 2dpsA1 SER 131 HB3 -0.06 0.03 -0.10 -0.04 3.93 3.77 2dpsA1 ILE 132 H 0.01 0.79 0.47 -0.55 8.25 8.98 2dpsA1 ILE 132 HA 0.06 0.31 1.09 -0.75 4.18 4.89 2dpsA1 ILE 132 HB -0.11 -0.13 0.16 -0.04 1.89 1.77 2dpsA1 ILE 132 HG12 -0.15 -0.06 -0.26 -0.04 1.49 0.99 2dpsA1 ILE 132 HG13 -0.33 0.01 -0.10 -0.04 1.21 0.75 2dpsA1 ILE 132 HG23 -0.01 0.03 -0.05 -0.04 0.93 0.86 2dpsA1 ILE 132 HD13 0.19 0.04 -0.04 -0.04 0.88 1.03 2dpsA1 GLU 133 H 0.01 0.76 0.37 -0.55 8.60 9.18 2dpsA1 GLU 133 HA -0.28 0.25 1.20 -0.75 4.29 4.71 2dpsA1 GLU 133 HB2 0.10 -0.04 0.01 -0.04 2.09 2.11 2dpsA1 GLU 133 HB3 -0.97 0.07 -0.05 -0.04 1.99 1.00 2dpsA1 GLU 133 HG2 -0.04 0.02 -0.12 -0.04 2.34 2.17 2dpsA1 GLU 133 HG3 -0.13 0.12 -0.23 -0.04 2.34 2.07 2dpsA1 VAL 134 H -0.54 0.53 0.22 -0.55 8.24 7.91 2dpsA1 VAL 134 HA -0.13 0.36 1.02 -0.75 4.13 4.62 2dpsA1 VAL 134 HB -0.46 -0.16 -0.07 -0.04 2.12 1.39 2dpsA1 VAL 134 HG13 -0.45 -0.00 -0.15 -0.04 0.97 0.32 2dpsA1 VAL 134 HG23 -0.22 0.07 -0.26 -0.04 0.95 0.50 2dpsA1 TRP 135 H 0.22 0.84 0.34 -0.55 7.97 8.82 2dpsA1 TRP 135 HA -0.00 0.20 1.20 -0.75 4.62 5.27 2dpsA1 TRP 135 HB2 0.04 -0.05 0.02 -0.04 3.23 3.20 2dpsA1 TRP 135 HB3 0.05 0.21 -0.26 -0.04 3.23 3.18 2dpsA1 TRP 135 HD1 -0.04 0.13 -0.30 -0.04 7.22 6.97 2dpsA1 TRP 135 HE1 -0.14 -0.08 -0.19 -0.04 10.20 9.75 2dpsA1 TRP 135 HE3 0.05 0.04 -0.76 -0.04 7.59 6.88 2dpsA1 TRP 135 HZ2 0.19 -0.11 -0.17 -0.04 7.44 7.30 2dpsA1 TRP 135 HZ3 0.07 0.03 -0.10 -0.04 7.13 7.09 2dpsA1 TRP 135 HH2 0.11 -0.01 -0.11 -0.04 7.19 7.13 2dpsA1 ARG 136 H 0.25 0.75 0.14 -0.55 8.46 9.05 2dpsA1 ARG 136 HA 0.35 0.30 0.82 -0.75 4.34 5.05 2dpsA1 ARG 136 HB2 0.32 -0.04 0.01 -0.04 1.90 2.14 2dpsA1 ARG 136 HB3 0.18 -0.04 0.20 -0.04 1.80 2.10 2dpsA1 ARG 136 HG2 0.19 -0.04 0.02 -0.04 1.67 1.80 2dpsA1 ARG 136 HG3 0.15 -0.05 -0.01 -0.04 1.67 1.71 2dpsA1 ARG 136 HD2 0.20 0.25 0.15 -0.04 3.22 3.77 2dpsA1 ARG 136 HD3 0.24 -0.06 -0.03 -0.04 3.22 3.33 2dpsA1 GLU 137 H 0.19 0.31 -0.08 -0.55 8.60 8.48 2dpsA1 GLU 137 HA 0.07 0.08 0.28 -0.75 4.29 3.97 2dpsA1 GLU 137 HB2 0.09 0.17 0.02 -0.04 2.09 2.33 2dpsA1 GLU 137 HB3 0.05 -0.04 0.20 -0.04 1.99 2.16 2dpsA1 GLU 137 HG2 0.07 0.02 -0.12 -0.04 2.34 2.27 2dpsA1 GLU 137 HG3 0.04 -0.00 -0.02 -0.04 2.34 2.32 2dpsA1 ASP 138 H 0.08 0.14 0.22 -0.55 8.40 8.30 2dpsA1 ASP 138 HA 0.01 0.14 0.51 -0.75 4.63 4.53 2dpsA1 ASP 138 HB2 0.04 -0.00 0.11 -0.04 2.71 2.82 2dpsA1 ASP 138 HB3 0.03 -0.01 0.08 -0.04 2.70 2.76 2dpsA1 GLU 139 H 0.21 0.47 -0.24 -0.55 8.60 8.50 2dpsA1 GLU 139 HA 0.27 0.17 0.93 -0.75 4.29 4.91 2dpsA1 GLU 139 HB2 0.13 -0.02 -0.01 -0.04 2.09 2.15 2dpsA1 GLU 139 HB3 0.15 0.06 0.09 -0.04 1.99 2.24 2dpsA1 GLU 139 HG2 0.09 0.07 -0.56 -0.04 2.34 1.90 2dpsA1 GLU 139 HG3 0.10 -0.01 -0.02 -0.04 2.34 2.37 2dpsA1 LEU 140 H 0.21 0.18 0.13 -0.55 8.37 8.34 2dpsA1 LEU 140 HA -0.59 0.12 0.56 -0.75 4.35 3.68 2dpsA1 LEU 140 HB2 -0.45 0.01 0.07 -0.04 1.64 1.23 2dpsA1 LEU 140 HB3 -0.06 0.00 0.17 -0.04 1.64 1.71 2dpsA1 LEU 140 HG -0.03 -0.04 -0.21 -0.04 1.64 1.32 2dpsA1 LEU 140 HD13 -1.02 0.06 0.05 -0.04 0.93 -0.03 2dpsA1 LEU 140 HD23 -0.10 -0.00 -0.17 -0.04 0.89 0.57 2dpsA1 VAL 141 H -0.28 0.75 0.46 -0.55 8.24 8.62 2dpsA1 VAL 141 HA -0.04 0.25 0.98 -0.75 4.13 4.57 2dpsA1 VAL 141 HB -0.13 -0.14 0.06 -0.04 2.12 1.87 2dpsA1 VAL 141 HG13 0.06 0.05 -0.20 -0.04 0.97 0.84 2dpsA1 VAL 141 HG23 -0.37 0.02 -0.24 -0.04 0.95 0.32 2dpsA1 GLY 142 H -0.48 0.32 0.14 -0.55 8.43 7.87 2dpsA1 GLY 142 HA2 -2.13 0.08 0.21 -0.51 4.01 1.65 2dpsA1 GLY 142 HA3 -0.75 -0.02 0.53 -0.51 4.01 3.26 2dpsA1 GLY 143 H -0.72 0.42 0.34 -0.55 8.43 7.93 2dpsA1 GLY 143 HA2 -0.26 0.02 0.31 -0.51 4.01 3.57 2dpsA1 GLY 143 HA3 -0.22 0.19 0.87 -0.51 4.01 4.34 2dpsA1 MET 144 H -0.07 0.55 0.43 -0.55 8.47 8.84 2dpsA1 MET 144 HA 0.05 0.22 0.89 -0.75 4.52 4.93 2dpsA1 MET 144 HB2 -0.08 0.14 0.07 -0.04 2.15 2.24 2dpsA1 MET 144 HB3 -0.09 -0.04 -0.14 -0.04 2.03 1.72 2dpsA1 MET 144 HG2 -0.15 -0.11 -0.05 -0.04 2.63 2.28 2dpsA1 MET 144 HG3 -0.20 0.01 -0.20 -0.04 2.56 2.14 2dpsA1 MET 144 HE3 -0.45 0.02 -0.21 -0.04 2.10 1.42 2dpsA1 TYR 145 H -0.01 0.51 0.38 -0.55 8.29 8.63 2dpsA1 TYR 145 HA 0.07 0.30 1.15 -0.75 4.56 5.33 2dpsA1 TYR 145 HB2 -0.20 0.11 0.14 -0.04 3.06 3.07 2dpsA1 TYR 145 HB3 -0.35 -0.12 -0.11 -0.04 2.98 2.35 2dpsA1 TYR 145 HD2 -0.02 0.03 -0.12 -0.04 7.15 7.00 2dpsA1 TYR 145 HE2 -0.31 0.03 -0.11 -0.04 6.85 6.42 2dpsA1 GLY 146 H 0.34 0.58 0.42 -0.55 8.43 9.23 2dpsA1 GLY 146 HA2 -0.28 0.00 0.61 -0.51 4.01 3.83 2dpsA1 GLY 146 HA3 -0.46 0.11 0.43 -0.51 4.01 3.58 2dpsA1 VAL 147 H -0.57 0.63 0.34 -0.55 8.24 8.10 2dpsA1 VAL 147 HA -0.25 0.24 1.09 -0.75 4.13 4.46 2dpsA1 VAL 147 HB -0.84 -0.01 0.14 -0.04 2.12 1.36 2dpsA1 VAL 147 HG13 -0.35 0.03 -0.15 -0.04 0.97 0.46 2dpsA1 VAL 147 HG23 -0.34 -0.03 -0.11 -0.04 0.95 0.43 2dpsA1 ALA 148 H -0.13 0.76 0.35 -0.55 8.40 8.83 2dpsA1 ALA 148 HA 0.18 0.01 0.72 -0.75 4.34 4.49 2dpsA1 ALA 148 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 2dpsA1 GLN 149 H 0.22 0.65 0.20 -0.55 8.47 8.99 2dpsA1 GLN 149 HA 0.13 0.17 0.85 -0.75 4.36 4.75 2dpsA1 GLN 149 HB2 0.09 -0.05 -0.17 -0.04 2.15 1.98 2dpsA1 GLN 149 HB3 0.14 -0.06 0.12 -0.04 2.02 2.17 2dpsA1 GLN 149 HG2 0.13 0.01 -0.06 -0.04 2.40 2.44 2dpsA1 GLN 149 HG3 0.11 0.00 0.04 -0.04 2.39 2.50 2dpsA1 GLN 149 HE21 0.12 -0.02 -0.03 -0.04 6.97 6.99 2dpsA1 GLN 149 HE22 0.11 0.03 -0.06 -0.04 7.69 7.73 2dpsA1 GLY 150 H 0.22 0.13 -0.09 -0.55 8.43 8.14 2dpsA1 GLY 150 HA2 0.16 0.15 0.34 -0.51 4.01 4.15 2dpsA1 GLY 150 HA3 0.13 0.32 0.64 -0.51 4.01 4.59 2dpsA1 THR 151 H 0.11 0.47 0.19 -0.55 8.28 8.50 2dpsA1 THR 151 HA 0.02 0.16 0.61 -0.75 4.39 4.42 2dpsA1 THR 151 HB -0.09 0.05 0.20 -0.04 4.32 4.44 2dpsA1 THR 151 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.93 2dpsA1 LEU 152 H 0.22 0.41 -0.40 -0.55 8.37 8.06 2dpsA1 LEU 152 HA 0.30 0.15 0.95 -0.75 4.35 5.00 2dpsA1 LEU 152 HB2 0.12 -0.06 -0.04 -0.04 1.64 1.62 2dpsA1 LEU 152 HB3 0.15 0.26 0.07 -0.04 1.64 2.08 2dpsA1 LEU 152 HG 0.17 -0.06 -0.60 -0.04 1.64 1.11 2dpsA1 LEU 152 HD13 0.15 0.06 -0.21 -0.04 0.93 0.89 2dpsA1 LEU 152 HD23 0.12 0.00 -0.11 -0.04 0.89 0.86 2dpsA1 PHE 153 H 0.39 0.75 0.37 -0.55 8.34 9.29 2dpsA1 PHE 153 HA 0.21 0.17 0.98 -0.75 4.62 5.23 2dpsA1 PHE 153 HB2 0.05 0.05 -0.15 -0.04 3.15 3.06 2dpsA1 PHE 153 HB3 -0.06 -0.05 0.07 -0.04 3.06 2.98 2dpsA1 PHE 153 HD2 0.21 -0.01 -0.26 -0.04 7.28 7.18 2dpsA1 PHE 153 HE2 -0.08 -0.02 -0.32 -0.04 7.38 6.92 2dpsA1 PHE 153 HZ -0.07 -0.05 -0.35 -0.04 7.32 6.81 2dpsA1 CYS 154 H -0.54 0.78 0.22 -0.55 8.50 8.41 2dpsA1 CYS 154 HA -0.09 0.04 0.89 -0.75 4.58 4.67 2dpsA1 CYS 154 HB2 -0.30 0.03 0.28 -0.04 2.97 2.94 2dpsA1 CYS 154 HB3 0.03 0.02 0.01 -0.04 2.97 2.99 2dpsA1 GLY 155 H -0.09 0.48 0.18 -0.55 8.43 8.46 2dpsA1 GLY 155 HA2 -0.12 0.00 0.54 -0.51 4.01 3.92 2dpsA1 GLY 155 HA3 -0.02 0.01 0.26 -0.51 4.01 3.76 2dpsA1 GLU 156 H -0.41 0.37 0.49 -0.55 8.60 8.50 2dpsA1 GLU 156 HA -0.23 0.12 0.55 -0.75 4.29 3.97 2dpsA1 GLU 156 HB2 -1.34 0.01 0.12 -0.04 2.09 0.84 2dpsA1 GLU 156 HB3 -0.47 -0.03 -0.03 -0.04 1.99 1.42 2dpsA1 GLU 156 HG2 -0.18 0.02 0.03 -0.04 2.34 2.17 2dpsA1 GLU 156 HG3 -0.18 -0.05 -0.04 -0.04 2.34 2.03 2dpsA1 SER 157 H -0.51 0.31 0.26 -0.55 8.46 7.97 2dpsA1 SER 157 HA -0.09 0.10 0.45 -0.75 4.49 4.20 2dpsA1 SER 157 HB2 0.04 0.22 -0.08 -0.04 3.95 4.09 2dpsA1 SER 157 HB3 0.07 -0.09 -0.16 -0.04 3.93 3.71 2dpsA1 MET 158 H 0.02 0.30 0.25 -0.55 8.47 8.49 2dpsA1 MET 158 HA 0.07 0.19 0.89 -0.75 4.52 4.92 2dpsA1 MET 158 HB2 -0.07 0.01 0.20 -0.04 2.15 2.25 2dpsA1 MET 158 HB3 -0.05 0.00 0.02 -0.04 2.03 1.97 2dpsA1 MET 158 HG2 -0.01 -0.01 -0.08 -0.04 2.63 2.48 2dpsA1 MET 158 HG3 0.01 -0.04 -0.14 -0.04 2.56 2.35 2dpsA1 MET 158 HE3 -0.06 0.01 -0.14 -0.04 2.10 1.87 2dpsA1 PHE 159 H -0.11 0.50 0.38 -0.55 8.34 8.55 2dpsA1 PHE 159 HA -0.08 0.14 0.72 -0.75 4.62 4.65 2dpsA1 PHE 159 HB2 -0.08 0.08 -0.03 -0.04 3.15 3.09 2dpsA1 PHE 159 HB3 -0.07 0.05 -0.45 -0.04 3.06 2.55 2dpsA1 PHE 159 HD2 -0.10 0.04 -0.31 -0.04 7.28 6.87 2dpsA1 PHE 159 HE2 -0.17 0.02 -0.30 -0.04 7.38 6.89 2dpsA1 PHE 159 HZ -0.22 0.02 -0.26 -0.04 7.32 6.81 2dpsA1 SER 160 H 0.03 0.32 0.14 -0.55 8.46 8.41 2dpsA1 SER 160 HA -0.42 0.15 1.02 -0.75 4.49 4.49 2dpsA1 SER 160 HB2 -0.19 -0.05 -0.13 -0.04 3.95 3.53 2dpsA1 SER 160 HB3 -0.14 0.07 0.11 -0.04 3.93 3.94 2dpsA1 ARG 161 H -0.18 0.82 0.34 -0.55 8.46 8.88 2dpsA1 ARG 161 HA 0.03 0.17 0.89 -0.75 4.34 4.68 2dpsA1 ARG 161 HB2 0.03 0.04 0.11 -0.04 1.90 2.04 2dpsA1 ARG 161 HB3 0.05 -0.01 0.16 -0.04 1.80 1.96 2dpsA1 ARG 161 HG2 0.40 -0.09 -0.26 -0.04 1.67 1.69 2dpsA1 ARG 161 HG3 0.18 0.06 -0.04 -0.04 1.67 1.82 2dpsA1 ARG 161 HD2 0.07 0.03 0.04 -0.04 3.22 3.32 2dpsA1 ARG 161 HD3 0.08 0.03 -0.08 -0.04 3.22 3.22 2dpsA1 MET 162 H -0.10 0.12 0.13 -0.55 8.47 8.07 2dpsA1 MET 162 HA 0.04 0.15 0.67 -0.75 4.52 4.63 2dpsA1 MET 162 HB2 0.01 -0.03 -0.05 -0.04 2.15 2.04 2dpsA1 MET 162 HB3 0.27 0.08 -0.08 -0.04 2.03 2.26 2dpsA1 MET 162 HG2 0.12 -0.03 0.11 -0.04 2.63 2.79 2dpsA1 MET 162 HG3 0.07 0.17 -0.01 -0.04 2.56 2.75 2dpsA1 MET 162 HE3 0.23 0.00 -0.01 -0.04 2.10 2.28 2dpsA1 GLU 163 H 0.06 0.19 0.10 -0.55 8.60 8.40 2dpsA1 GLU 163 HA -0.04 -0.03 0.36 -0.75 4.29 3.82 2dpsA1 GLU 163 HB2 0.04 0.04 0.15 -0.04 2.09 2.27 2dpsA1 GLU 163 HB3 -0.11 0.05 -0.06 -0.04 1.99 1.83 2dpsA1 GLU 163 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 2dpsA1 GLU 163 HG3 -0.05 -0.03 0.05 -0.04 2.34 2.26 2dpsA1 ASN 164 H -0.10 0.11 0.19 -0.55 8.53 8.17 2dpsA1 ASN 164 HA -0.11 -0.06 0.35 -0.75 4.76 4.18 2dpsA1 ASN 164 HB2 -0.65 0.31 -0.04 -0.04 2.88 2.46 2dpsA1 ASN 164 HB3 -0.29 -0.03 0.15 -0.04 2.79 2.58 2dpsA1 ASN 164 HD21 -0.53 -0.00 -0.12 -0.04 7.03 6.34 2dpsA1 ASN 164 HD22 -2.17 0.11 -0.14 -0.04 7.74 5.49 2dpsA1 ALA 165 H -0.10 0.48 -0.20 -0.55 8.40 8.04 2dpsA1 ALA 165 HA -0.39 0.14 0.36 -0.75 4.34 3.69 2dpsA1 ALA 165 HB3 -0.39 -0.03 0.09 -0.04 1.41 1.04 2dpsA1 SER 166 H -0.18 0.11 0.01 -0.55 8.46 7.85 2dpsA1 SER 166 HA -0.19 0.09 0.47 -0.75 4.49 4.11 2dpsA1 SER 166 HB2 -0.05 0.06 -0.04 -0.04 3.95 3.87 2dpsA1 SER 166 HB3 -0.19 0.15 -0.08 -0.04 3.93 3.77 2dpsA1 LYS 167 H -0.04 -0.01 -0.39 -0.55 8.42 7.43 2dpsA1 LYS 167 HA -0.02 0.11 0.35 -0.75 4.32 4.00 2dpsA1 LYS 167 HB2 -0.05 0.06 0.04 -0.04 1.87 1.88 2dpsA1 LYS 167 HB3 -0.05 0.08 -0.02 -0.04 1.79 1.75 2dpsA1 LYS 167 HG2 0.08 0.07 -0.02 -0.04 1.46 1.55 2dpsA1 LYS 167 HG3 0.06 -0.14 0.01 -0.04 1.46 1.36 2dpsA1 LYS 167 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.58 2dpsA1 LYS 167 HD3 -0.03 0.08 0.01 -0.04 1.68 1.70 2dpsA1 LYS 167 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2dpsA1 LYS 167 HE3 0.13 0.06 -0.01 -0.04 2.99 3.12 2dpsA1 THR 168 H -0.03 0.43 -0.36 -0.55 8.28 7.77 2dpsA1 THR 168 HA -0.10 0.03 0.33 -0.75 4.39 3.89 2dpsA1 THR 168 HB 0.04 0.14 0.13 -0.04 4.32 4.58 2dpsA1 THR 168 HG23 0.16 -0.01 -0.17 -0.04 1.22 1.16 2dpsA1 ALA 169 H -0.10 0.40 -0.20 -0.55 8.40 7.96 2dpsA1 ALA 169 HA -0.05 0.04 0.28 -0.75 4.34 3.85 2dpsA1 ALA 169 HB3 -0.13 0.01 -0.03 -0.04 1.41 1.21 2dpsA1 LEU 170 H -0.06 0.54 -0.20 -0.55 8.37 8.10 2dpsA1 LEU 170 HA 0.01 0.01 0.32 -0.75 4.35 3.94 2dpsA1 LEU 170 HB2 -0.05 0.02 0.05 -0.04 1.64 1.63 2dpsA1 LEU 170 HB3 -0.04 0.08 0.05 -0.04 1.64 1.68 2dpsA1 LEU 170 HG 0.00 0.04 -0.16 -0.04 1.64 1.49 2dpsA1 LEU 170 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 2dpsA1 LEU 170 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.69 2dpsA1 LEU 171 H -0.08 0.65 -0.14 -0.55 8.37 8.25 2dpsA1 LEU 171 HA -0.08 0.04 0.32 -0.75 4.35 3.88 2dpsA1 LEU 171 HB2 -0.16 0.05 0.06 -0.04 1.64 1.54 2dpsA1 LEU 171 HB3 -0.28 0.04 0.12 -0.04 1.64 1.47 2dpsA1 LEU 171 HG -0.17 0.01 -0.05 -0.04 1.64 1.38 2dpsA1 LEU 171 HD13 -0.36 -0.03 -0.10 -0.04 0.93 0.40 2dpsA1 LEU 171 HD23 -0.42 -0.01 -0.29 -0.04 0.89 0.13 2dpsA1 VAL 172 H -0.12 0.68 -0.13 -0.55 8.24 8.12 2dpsA1 VAL 172 HA -0.08 0.03 0.36 -0.75 4.13 3.69 2dpsA1 VAL 172 HB 0.01 0.06 0.07 -0.04 2.12 2.21 2dpsA1 VAL 172 HG13 0.09 -0.02 -0.20 -0.04 0.97 0.80 2dpsA1 VAL 172 HG23 -0.21 0.03 -0.01 -0.04 0.95 0.72 2dpsA1 PHE 173 H 0.12 0.59 -0.19 -0.55 8.34 8.30 2dpsA1 PHE 173 HA -0.03 0.01 0.35 -0.75 4.62 4.19 2dpsA1 PHE 173 HB2 -0.10 -0.02 0.03 -0.04 3.15 3.02 2dpsA1 PHE 173 HB3 -0.12 0.08 0.09 -0.04 3.06 3.08 2dpsA1 PHE 173 HD2 -0.18 0.02 -0.15 -0.04 7.28 6.92 2dpsA1 PHE 173 HE2 -0.52 0.02 -0.17 -0.04 7.38 6.67 2dpsA1 PHE 173 HZ -1.13 0.02 -0.18 -0.04 7.32 5.98 2dpsA1 CYS 174 H 0.07 0.75 -0.11 -0.55 8.50 8.67 2dpsA1 CYS 174 HA -0.05 -0.04 0.37 -0.75 4.58 4.11 2dpsA1 CYS 174 HB2 0.01 0.13 0.11 -0.04 2.97 3.18 2dpsA1 CYS 174 HB3 0.04 0.04 -0.01 -0.04 2.97 3.00 2dpsA1 GLU 175 H -0.02 0.44 -0.30 -0.55 8.60 8.18 2dpsA1 GLU 175 HA -0.01 0.02 0.44 -0.75 4.29 3.99 2dpsA1 GLU 175 HB2 -0.01 0.14 0.17 -0.04 2.09 2.36 2dpsA1 GLU 175 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 2dpsA1 GLU 175 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 2dpsA1 GLU 175 HG3 -0.03 0.10 0.02 -0.04 2.34 2.39 2dpsA1 GLU 176 H -0.01 0.56 -0.04 -0.55 8.60 8.56 2dpsA1 GLU 176 HA 0.11 0.01 0.37 -0.75 4.29 4.04 2dpsA1 GLU 176 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2dpsA1 GLU 176 HB3 -0.06 0.04 0.10 -0.04 1.99 2.03 2dpsA1 GLU 176 HG2 -0.23 -0.02 -0.06 -0.04 2.34 1.98 2dpsA1 GLU 176 HG3 -0.01 0.00 -0.17 -0.04 2.34 2.11 2dpsA1 PHE 177 H -0.13 0.80 -0.17 -0.55 8.34 8.29 2dpsA1 PHE 177 HA -0.25 0.01 0.37 -0.75 4.62 3.99 2dpsA1 PHE 177 HB2 -1.28 0.13 0.01 -0.04 3.15 1.97 2dpsA1 PHE 177 HB3 -0.40 0.02 0.07 -0.04 3.06 2.71 2dpsA1 PHE 177 HD2 -0.28 0.03 -0.16 -0.04 7.28 6.83 2dpsA1 PHE 177 HE2 0.11 0.01 -0.22 -0.04 7.38 7.24 2dpsA1 PHE 177 HZ 0.23 0.03 -0.44 -0.04 7.32 7.10 2dpsA1 ILE 178 H -0.01 0.68 -0.08 -0.55 8.25 8.29 2dpsA1 ILE 178 HA -0.19 0.16 0.44 -0.75 4.18 3.84 2dpsA1 ILE 178 HB -0.03 0.07 0.13 -0.04 1.89 2.02 2dpsA1 ILE 178 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.43 2dpsA1 ILE 178 HG13 0.04 0.27 0.13 -0.04 1.21 1.61 2dpsA1 ILE 178 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2dpsA1 ILE 178 HD13 0.03 -0.06 -0.29 -0.04 0.88 0.52 2dpsA1 GLY 179 H -0.04 0.59 -0.16 -0.55 8.43 8.27 2dpsA1 GLY 179 HA2 -0.13 -0.04 0.34 -0.51 4.01 3.66 2dpsA1 GLY 179 HA3 -0.14 0.04 0.31 -0.51 4.01 3.72 2dpsA1 HIS 180 H -0.08 0.30 -0.63 -0.55 8.41 7.45 2dpsA1 HIS 180 HA -0.10 0.19 1.08 -0.75 4.63 5.04 2dpsA1 HIS 180 HB2 -0.27 0.09 0.10 -0.04 3.26 3.14 2dpsA1 HIS 180 HB3 -0.18 -0.10 0.26 -0.04 3.20 3.15 2dpsA1 HIS 180 HD2 0.03 -0.08 0.06 -0.04 6.97 6.94 2dpsA1 HIS 180 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.67 2dpsA1 GLY 181 H -0.22 0.50 0.00 -0.55 8.43 8.17 2dpsA1 GLY 181 HA2 -0.17 -0.03 0.31 -0.51 4.01 3.60 2dpsA1 GLY 181 HA3 -0.20 0.17 0.90 -0.51 4.01 4.36 2dpsA1 GLY 182 H -0.67 0.66 0.12 -0.55 8.43 8.00 2dpsA1 GLY 182 HA2 -1.39 0.01 0.37 -0.51 4.01 2.49 2dpsA1 GLY 182 HA3 -2.61 -0.09 0.10 -0.51 4.01 0.90 2dpsA1 LYS 183 H -0.19 0.73 0.41 -0.55 8.42 8.82 2dpsA1 LYS 183 HA 0.01 0.19 1.09 -0.75 4.32 4.86 2dpsA1 LYS 183 HB2 -0.03 0.10 0.08 -0.04 1.87 1.99 2dpsA1 LYS 183 HB3 0.06 -0.04 0.02 -0.04 1.79 1.79 2dpsA1 LYS 183 HG2 0.09 -0.04 -0.01 -0.04 1.46 1.45 2dpsA1 LYS 183 HG3 0.19 -0.08 0.01 -0.04 1.46 1.54 2dpsA1 LYS 183 HD2 0.06 -0.09 0.02 -0.04 1.69 1.63 2dpsA1 LYS 183 HD3 0.03 0.07 0.06 -0.04 1.68 1.81 2dpsA1 LYS 183 HE2 -0.07 0.28 -0.11 -0.04 2.99 3.05 2dpsA1 LYS 183 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.88 2dpsA1 LEU 184 H 0.28 0.41 0.35 -0.55 8.37 8.86 2dpsA1 LEU 184 HA -0.04 0.17 0.80 -0.75 4.35 4.53 2dpsA1 LEU 184 HB2 -0.15 -0.02 -0.29 -0.04 1.64 1.13 2dpsA1 LEU 184 HB3 -0.09 -0.04 -0.15 -0.04 1.64 1.32 2dpsA1 LEU 184 HG -1.64 0.03 -0.06 -0.04 1.64 -0.07 2dpsA1 LEU 184 HD13 -0.35 -0.01 -0.15 -0.04 0.93 0.38 2dpsA1 LEU 184 HD23 -0.93 0.04 -0.11 -0.04 0.89 -0.15 2dpsA1 ILE 185 H -0.08 0.47 0.25 -0.55 8.25 8.34 2dpsA1 ILE 185 HA 0.18 0.27 1.09 -0.75 4.18 4.97 2dpsA1 ILE 185 HB 0.03 0.03 0.12 -0.04 1.89 2.04 2dpsA1 ILE 185 HG12 0.10 0.01 -0.12 -0.04 1.49 1.44 2dpsA1 ILE 185 HG13 0.18 -0.05 -0.29 -0.04 1.21 1.01 2dpsA1 ILE 185 HG23 0.12 -0.01 -0.21 -0.04 0.93 0.80 2dpsA1 ILE 185 HD13 0.13 -0.01 -0.14 -0.04 0.88 0.83 2dpsA1 ASP 186 H 0.07 0.84 0.42 -0.55 8.40 9.18 2dpsA1 ASP 186 HA -0.07 0.08 0.82 -0.75 4.63 4.71 2dpsA1 ASP 186 HB2 0.19 0.03 0.02 -0.04 2.71 2.92 2dpsA1 ASP 186 HB3 0.03 -0.06 0.22 -0.04 2.70 2.85 2dpsA1 CYS 187 H -0.15 0.57 0.18 -0.55 8.50 8.56 2dpsA1 CYS 187 HA -0.13 0.25 0.83 -0.75 4.58 4.77 2dpsA1 CYS 187 HB2 -0.12 -0.04 -0.52 -0.04 2.97 2.25 2dpsA1 CYS 187 HB3 -0.12 0.00 -0.05 -0.04 2.97 2.77 2dpsA1 GLN 188 H -0.23 0.08 -0.03 -0.55 8.47 7.74 2dpsA1 GLN 188 HA -0.24 0.04 0.36 -0.75 4.36 3.77 2dpsA1 GLN 188 HB2 -0.45 -0.06 0.28 -0.04 2.15 1.87 2dpsA1 GLN 188 HB3 -0.84 0.00 0.04 -0.04 2.02 1.18 2dpsA1 GLN 188 HG2 -0.66 -0.02 -0.14 -0.04 2.40 1.53 2dpsA1 GLN 188 HG3 -0.37 0.01 -0.54 -0.04 2.39 1.45 2dpsA1 GLN 188 HE21 -0.44 -0.02 -0.02 -0.04 6.97 6.45 2dpsA1 GLN 188 HE22 -0.82 -0.03 -0.11 -0.04 7.69 6.70 2dpsA1 VAL 189 H -0.28 0.36 0.41 -0.55 8.24 8.19 2dpsA1 VAL 189 HA -0.15 0.13 0.92 -0.75 4.13 4.27 2dpsA1 VAL 189 HB -0.29 -0.00 0.04 -0.04 2.12 1.83 2dpsA1 VAL 189 HG13 -0.20 0.02 -0.07 -0.04 0.97 0.68 2dpsA1 VAL 189 HG23 -0.30 0.01 -0.09 -0.04 0.95 0.54 2dpsA1 LEU 190 H -0.11 0.16 0.07 -0.55 8.37 7.95 2dpsA1 LEU 190 HA -0.09 0.09 0.58 -0.75 4.35 4.18 2dpsA1 LEU 190 HB2 -0.06 0.01 -0.09 -0.04 1.64 1.46 2dpsA1 LEU 190 HB3 -0.06 -0.00 0.06 -0.04 1.64 1.59 2dpsA1 LEU 190 HG -0.03 0.00 -0.16 -0.04 1.64 1.40 2dpsA1 LEU 190 HD13 -0.04 0.00 -0.32 -0.04 0.93 0.54 2dpsA1 LEU 190 HD23 -0.05 0.01 -0.23 -0.04 0.89 0.58 2dpsA1 ASN 191 H -0.07 0.14 0.17 -0.55 8.53 8.23 2dpsA1 ASN 191 HA -0.06 0.29 0.89 -0.75 4.76 5.12 2dpsA1 ASN 191 HB2 -0.04 -0.01 0.14 -0.04 2.88 2.93 2dpsA1 ASN 191 HB3 -0.08 0.17 -0.09 -0.04 2.79 2.74 2dpsA1 ASN 191 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 2dpsA1 ASN 191 HD22 -0.06 0.18 0.00 -0.04 7.74 7.83 2dpsA1 ASP 192 H -0.02 0.22 0.14 -0.55 8.40 8.19 2dpsA1 ASP 192 HA -0.01 0.12 0.33 -0.75 4.63 4.32 2dpsA1 ASP 192 HB2 0.01 -0.03 0.16 -0.04 2.71 2.81 2dpsA1 ASP 192 HB3 0.01 0.04 -0.01 -0.04 2.70 2.70 2dpsA1 HIS 193 H 0.09 0.11 -0.09 -0.55 8.41 7.98 2dpsA1 HIS 193 HA -0.03 0.10 0.44 -0.75 4.63 4.39 2dpsA1 HIS 193 HB2 -0.03 0.02 0.08 -0.04 3.26 3.29 2dpsA1 HIS 193 HB3 -0.04 -0.00 0.05 -0.04 3.20 3.16 2dpsA1 HIS 193 HD2 -0.03 0.01 0.01 -0.04 6.97 6.92 2dpsA1 HIS 193 HE1 -0.07 -0.04 -0.18 -0.04 7.75 7.42 2dpsA1 THR 194 H 0.00 0.03 -0.21 -0.55 8.28 7.56 2dpsA1 THR 194 HA -0.16 0.07 0.33 -0.75 4.39 3.88 2dpsA1 THR 194 HB -0.04 -0.06 0.10 -0.04 4.32 4.28 2dpsA1 THR 194 HG23 -0.06 0.17 -0.00 -0.04 1.22 1.29 2dpsA1 ALA 195 H -0.05 0.64 -0.16 -0.55 8.40 8.28 2dpsA1 ALA 195 HA -0.04 0.17 0.42 -0.75 4.34 4.14 2dpsA1 ALA 195 HB3 -0.03 0.00 0.00 -0.04 1.41 1.34 2dpsA1 SER 196 H -0.05 0.43 -0.15 -0.55 8.46 8.15 2dpsA1 SER 196 HA -0.04 0.03 0.42 -0.75 4.49 4.15 2dpsA1 SER 196 HB2 0.00 -0.09 0.10 -0.04 3.95 3.93 2dpsA1 SER 196 HB3 -0.01 0.02 0.16 -0.04 3.93 4.06 2dpsA1 LEU 197 H -0.12 0.30 -0.45 -0.55 8.37 7.56 2dpsA1 LEU 197 HA -0.00 0.14 0.62 -0.75 4.35 4.36 2dpsA1 LEU 197 HB2 -0.15 0.10 0.09 -0.04 1.64 1.64 2dpsA1 LEU 197 HB3 -0.09 -0.03 0.13 -0.04 1.64 1.61 2dpsA1 LEU 197 HG -0.47 0.16 -0.00 -0.04 1.64 1.29 2dpsA1 LEU 197 HD13 -0.30 -0.05 -0.09 -0.04 0.93 0.45 2dpsA1 LEU 197 HD23 -0.10 -0.00 -0.02 -0.04 0.89 0.72 2dpsA1 GLY 198 H -0.02 0.47 -0.50 -0.55 8.43 7.84 2dpsA1 GLY 198 HA2 0.01 0.01 0.30 -0.51 4.01 3.83 2dpsA1 GLY 198 HA3 0.05 0.21 0.78 -0.51 4.01 4.55 2dpsA1 ALA 199 H -0.03 0.29 0.05 -0.55 8.40 8.17 2dpsA1 ALA 199 HA -0.01 0.06 0.60 -0.75 4.34 4.24 2dpsA1 ALA 199 HB3 -0.05 -0.05 -0.16 -0.04 1.41 1.12 2dpsA1 CYS 200 H -0.01 0.68 0.39 -0.55 8.50 9.01 2dpsA1 CYS 200 HA 0.02 0.14 0.82 -0.75 4.58 4.81 2dpsA1 CYS 200 HB2 0.08 -0.06 0.12 -0.04 2.97 3.07 2dpsA1 CYS 200 HB3 0.09 0.11 -0.18 -0.04 2.97 2.96 2dpsA1 GLU 201 H 0.04 0.16 0.15 -0.55 8.60 8.40 2dpsA1 GLU 201 HA 0.01 0.34 0.91 -0.75 4.29 4.79 2dpsA1 GLU 201 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 2dpsA1 GLU 201 HB3 0.02 0.02 -0.11 -0.04 1.99 1.88 2dpsA1 GLU 201 HG2 -0.02 0.04 -0.28 -0.04 2.34 2.04 2dpsA1 GLU 201 HG3 -0.01 -0.07 -0.22 -0.04 2.34 2.00 2dpsA1 ILE 202 H 0.06 0.58 0.29 -0.55 8.25 8.63 2dpsA1 ILE 202 HA 0.12 0.20 0.83 -0.75 4.18 4.57 2dpsA1 ILE 202 HB 0.24 -0.01 0.10 -0.04 1.89 2.18 2dpsA1 ILE 202 HG12 0.12 0.12 -0.02 -0.04 1.49 1.67 2dpsA1 ILE 202 HG13 0.19 -0.02 -0.23 -0.04 1.21 1.12 2dpsA1 ILE 202 HG23 0.29 0.00 -0.25 -0.04 0.93 0.93 2dpsA1 ILE 202 HD13 0.40 -0.02 -0.16 -0.04 0.88 1.06 2dpsA1 PRO 203 HA 0.06 0.09 0.58 -0.51 4.44 4.66 2dpsA1 PRO 203 HB2 0.06 -0.14 0.12 -0.04 2.28 2.27 2dpsA1 PRO 203 HB3 0.05 0.08 0.15 -0.04 2.02 2.25 2dpsA1 PRO 203 HG2 0.05 0.08 0.10 -0.04 2.03 2.22 2dpsA1 PRO 203 HG3 0.05 0.10 0.07 -0.04 2.03 2.21 2dpsA1 PRO 203 HD2 0.11 0.09 0.23 -0.04 3.68 4.07 2dpsA1 PRO 203 HD3 0.10 0.21 0.21 -0.04 3.65 4.13 2dpsA1 ARG 204 H 0.06 0.19 0.26 -0.55 8.46 8.42 2dpsA1 ARG 204 HA 0.14 0.14 0.44 -0.75 4.34 4.31 2dpsA1 ARG 204 HB2 0.06 0.15 0.21 -0.04 1.90 2.27 2dpsA1 ARG 204 HB3 0.06 -0.09 0.12 -0.04 1.80 1.85 2dpsA1 ARG 204 HG2 0.11 -0.13 -0.17 -0.04 1.67 1.44 2dpsA1 ARG 204 HG3 0.10 0.21 -0.03 -0.04 1.67 1.91 2dpsA1 ARG 204 HD2 0.04 -0.14 -0.15 -0.04 3.22 2.94 2dpsA1 ARG 204 HD3 0.05 -0.01 -0.18 -0.04 3.22 3.03 2dpsA1 ARG 205 H 0.05 0.08 -0.14 -0.55 8.46 7.90 2dpsA1 ARG 205 HA 0.04 0.15 0.47 -0.75 4.34 4.24 2dpsA1 ARG 205 HB2 0.00 0.05 0.05 -0.04 1.90 1.96 2dpsA1 ARG 205 HB3 0.02 0.05 0.07 -0.04 1.80 1.90 2dpsA1 ARG 205 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 2dpsA1 ARG 205 HG3 0.01 0.01 -0.13 -0.04 1.67 1.52 2dpsA1 ARG 205 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.17 2dpsA1 ARG 205 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 2dpsA1 ASP 206 H 0.05 0.10 -0.37 -0.55 8.40 7.64 2dpsA1 ASP 206 HA -0.15 0.06 0.46 -0.75 4.63 4.25 2dpsA1 ASP 206 HB2 0.11 0.21 0.15 -0.04 2.71 3.14 2dpsA1 ASP 206 HB3 0.06 0.01 -0.01 -0.04 2.70 2.72 2dpsA1 TYR 207 H 0.22 0.46 -0.13 -0.55 8.29 8.29 2dpsA1 TYR 207 HA 0.29 0.01 0.36 -0.75 4.56 4.46 2dpsA1 TYR 207 HB2 0.10 -0.03 0.02 -0.04 3.06 3.11 2dpsA1 TYR 207 HB3 0.07 0.15 0.16 -0.04 2.98 3.33 2dpsA1 TYR 207 HD2 0.06 0.02 -0.06 -0.04 7.15 7.13 2dpsA1 TYR 207 HE2 0.06 0.02 -0.06 -0.04 6.85 6.82 2dpsA1 LEU 208 H 0.10 0.63 -0.04 -0.55 8.37 8.51 2dpsA1 LEU 208 HA -0.17 0.08 0.38 -0.75 4.35 3.89 2dpsA1 LEU 208 HB2 0.01 -0.02 0.10 -0.04 1.64 1.69 2dpsA1 LEU 208 HB3 -0.00 0.00 0.02 -0.04 1.64 1.62 2dpsA1 LEU 208 HG 0.15 0.27 0.09 -0.04 1.64 2.11 2dpsA1 LEU 208 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.86 2dpsA1 LEU 208 HD23 0.13 0.03 -0.01 -0.04 0.89 1.00 2dpsA1 ASN 209 H -0.08 0.40 -0.43 -0.55 8.53 7.88 2dpsA1 ASN 209 HA -0.05 0.00 0.43 -0.75 4.76 4.38 2dpsA1 ASN 209 HB2 -0.14 0.34 0.29 -0.04 2.88 3.34 2dpsA1 ASN 209 HB3 -0.29 0.01 0.10 -0.04 2.79 2.57 2dpsA1 ASN 209 HD21 -0.06 -0.04 -0.01 -0.04 7.03 6.88 2dpsA1 ASN 209 HD22 -0.16 -0.01 -0.00 -0.04 7.74 7.53 2dpsA1 TYR 210 H -0.14 0.61 -0.03 -0.55 8.29 8.18 2dpsA1 TYR 210 HA 0.03 -0.03 0.41 -0.75 4.56 4.22 2dpsA1 TYR 210 HB2 -0.10 0.15 0.18 -0.04 3.06 3.24 2dpsA1 TYR 210 HB3 0.00 -0.06 -0.03 -0.04 2.98 2.85 2dpsA1 TYR 210 HD2 0.14 -0.04 -0.09 -0.04 7.15 7.12 2dpsA1 TYR 210 HE2 0.29 -0.04 -0.07 -0.04 6.85 6.99 2dpsA1 LEU 211 H -0.19 0.72 -0.16 -0.55 8.37 8.19 2dpsA1 LEU 211 HA -0.07 -0.05 0.35 -0.75 4.35 3.83 2dpsA1 LEU 211 HB2 -0.54 0.09 0.12 -0.04 1.64 1.27 2dpsA1 LEU 211 HB3 -0.13 0.12 0.08 -0.04 1.64 1.67 2dpsA1 LEU 211 HG -0.13 -0.09 -0.01 -0.04 1.64 1.36 2dpsA1 LEU 211 HD13 0.03 0.12 -0.06 -0.04 0.93 0.98 2dpsA1 LEU 211 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 2dpsA1 ASN 212 H -0.04 0.59 -0.12 -0.55 8.53 8.42 2dpsA1 ASN 212 HA 0.01 0.05 0.46 -0.75 4.76 4.53 2dpsA1 ASN 212 HB2 -0.00 0.12 0.19 -0.04 2.88 3.14 2dpsA1 ASN 212 HB3 0.01 -0.09 0.05 -0.04 2.79 2.72 2dpsA1 ASN 212 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.94 2dpsA1 ASN 212 HD22 -0.01 -0.07 0.00 -0.04 7.74 7.62 2dpsA1 GLN 213 H 0.04 0.38 -0.27 -0.55 8.47 8.08 2dpsA1 GLN 213 HA 0.05 0.04 0.57 -0.75 4.36 4.26 2dpsA1 GLN 213 HB2 0.10 0.14 0.21 -0.04 2.15 2.56 2dpsA1 GLN 213 HB3 0.10 -0.03 0.01 -0.04 2.02 2.06 2dpsA1 GLN 213 HG2 0.06 -0.03 0.00 -0.04 2.40 2.40 2dpsA1 GLN 213 HG3 0.06 -0.05 0.02 -0.04 2.39 2.39 2dpsA1 GLN 213 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 2dpsA1 GLN 213 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 2dpsA1 MET 214 H 0.08 0.74 0.11 -0.55 8.47 8.85 2dpsA1 MET 214 HA 0.07 0.00 0.53 -0.75 4.52 4.37 2dpsA1 MET 214 HB2 0.08 0.12 0.08 -0.04 2.15 2.39 2dpsA1 MET 214 HB3 0.09 -0.21 0.02 -0.04 2.03 1.89 2dpsA1 MET 214 HG2 0.09 -0.04 -0.02 -0.04 2.63 2.62 2dpsA1 MET 214 HG3 0.12 0.21 0.09 -0.04 2.56 2.94 2dpsA1 MET 214 HE3 -0.00 0.02 -0.22 -0.04 2.10 1.85 2dpsA1 ARG 215 H 0.06 0.59 -0.09 -0.55 8.46 8.47 2dpsA1 ARG 215 HA 0.10 0.09 0.21 -0.75 4.34 3.98 2dpsA1 ARG 215 HB2 0.05 0.02 0.02 -0.04 1.90 1.96 2dpsA1 ARG 215 HB3 0.07 -0.08 0.01 -0.04 1.80 1.75 2dpsA1 ARG 215 HG2 0.07 -0.09 0.06 -0.04 1.67 1.67 2dpsA1 ARG 215 HG3 0.04 0.76 0.17 -0.04 1.67 2.60 2dpsA1 ARG 215 HD2 0.04 0.18 0.04 -0.04 3.22 3.44 2dpsA1 ARG 215 HD3 0.04 -0.05 0.04 -0.04 3.22 3.20 2dpsA1 LEU 216 H 0.06 0.21 -0.47 -0.55 8.37 7.62 2dpsA1 LEU 216 HA 0.05 0.01 0.46 -0.75 4.35 4.11 2dpsA1 LEU 216 HB2 0.04 0.20 0.13 -0.04 1.64 1.98 2dpsA1 LEU 216 HB3 0.04 -0.11 0.05 -0.04 1.64 1.58 2dpsA1 LEU 216 HG 0.04 0.18 0.10 -0.04 1.64 1.92 2dpsA1 LEU 216 HD13 0.03 -0.03 0.08 -0.04 0.93 0.96 2dpsA1 LEU 216 HD23 0.04 -0.03 0.00 -0.04 0.89 0.86 2dpsA1 GLY 217 H 0.06 0.13 -0.15 -0.55 8.43 7.93 2dpsA1 GLY 217 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 2dpsA1 GLY 217 HA3 0.03 -0.04 0.33 -0.51 4.01 3.82 2dpsA1 ARG 218 H 0.01 0.17 0.17 -0.55 8.46 8.26 2dpsA1 ARG 218 HA 0.07 0.15 0.81 -0.75 4.34 4.61 2dpsA1 ARG 218 HB2 0.05 0.10 -0.06 -0.04 1.90 1.95 2dpsA1 ARG 218 HB3 0.03 -0.10 0.07 -0.04 1.80 1.76 2dpsA1 ARG 218 HG2 0.04 0.39 -0.20 -0.04 1.67 1.86 2dpsA1 ARG 218 HG3 0.08 -0.05 0.08 -0.04 1.67 1.74 2dpsA1 ARG 218 HD2 0.06 -0.02 0.01 -0.04 3.22 3.22 2dpsA1 ARG 218 HD3 0.04 -0.08 -0.02 -0.04 3.22 3.12 2dpsA1 LEU 219 H 0.04 0.12 0.07 -0.55 8.37 8.05 2dpsA1 LEU 219 HA -0.16 0.27 0.70 -0.75 4.35 4.41 2dpsA1 LEU 219 HB2 -0.20 -0.02 -0.01 -0.04 1.64 1.37 2dpsA1 LEU 219 HB3 -0.64 0.03 0.12 -0.04 1.64 1.11 2dpsA1 LEU 219 HG -0.02 0.05 -0.11 -0.04 1.64 1.52 2dpsA1 LEU 219 HD13 -0.50 -0.02 -0.08 -0.04 0.93 0.28 2dpsA1 LEU 219 HD23 -0.43 -0.01 -0.26 -0.04 0.89 0.15 2dpsA1 PRO 220 HA 0.03 0.07 0.49 -0.51 4.44 4.52 2dpsA1 PRO 220 HB2 0.05 -0.13 0.06 -0.04 2.28 2.21 2dpsA1 PRO 220 HB3 0.08 0.08 0.16 -0.04 2.02 2.29 2dpsA1 PRO 220 HG2 0.04 -0.09 0.12 -0.04 2.03 2.06 2dpsA1 PRO 220 HG3 0.17 0.10 0.12 -0.04 2.03 2.38 2dpsA1 PRO 220 HD2 -0.23 0.12 0.28 -0.04 3.68 3.82 2dpsA1 PRO 220 HD3 0.01 0.27 0.27 -0.04 3.65 4.16 2dpsA1 ASN 221 H 0.05 0.12 0.19 -0.55 8.53 8.35 2dpsA1 ASN 221 HA 0.09 0.14 0.39 -0.75 4.76 4.63 2dpsA1 ASN 221 HB2 0.05 0.03 0.17 -0.04 2.88 3.08 2dpsA1 ASN 221 HB3 0.05 -0.06 0.12 -0.04 2.79 2.86 2dpsA1 ASN 221 HD21 0.04 -0.00 -0.05 -0.04 7.03 6.98 2dpsA1 ASN 221 HD22 0.04 -0.04 -0.09 -0.04 7.74 7.62 2dpsA1 ASN 222 H 0.05 0.03 -0.30 -0.55 8.53 7.76 2dpsA1 ASN 222 HA 0.07 0.24 0.88 -0.75 4.76 5.20 2dpsA1 ASN 222 HB2 -0.00 0.05 -0.06 -0.04 2.88 2.83 2dpsA1 ASN 222 HB3 0.03 0.02 0.09 -0.04 2.79 2.89 2dpsA1 ASN 222 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 2dpsA1 ASN 222 HD22 0.04 0.05 -0.06 -0.04 7.74 7.73 2dpsA1 PHE 223 H 0.08 0.46 -0.27 -0.55 8.34 8.05 2dpsA1 PHE 223 HA -0.33 0.00 0.23 -0.75 4.62 3.77 2dpsA1 PHE 223 HB2 -0.32 0.00 0.10 -0.04 3.15 2.89 2dpsA1 PHE 223 HB3 -0.52 0.04 -0.03 -0.04 3.06 2.51 2dpsA1 PHE 223 HD2 -1.66 -0.01 -0.13 -0.04 7.28 5.44 2dpsA1 PHE 223 HE2 -0.78 0.08 -0.14 -0.04 7.38 6.51 2dpsA1 PHE 223 HZ -0.33 -0.07 -0.26 -0.04 7.32 6.63 2dpsA1 TRP 224 H 0.20 0.10 -0.47 -0.55 7.97 7.25 2dpsA1 TRP 224 HA -0.14 0.19 0.80 -0.75 4.62 4.73 2dpsA1 TRP 224 HB2 -0.01 0.05 -0.03 -0.04 3.23 3.20 2dpsA1 TRP 224 HB3 -0.17 -0.05 0.07 -0.04 3.23 3.04 2dpsA1 TRP 224 HD1 0.08 0.06 -0.07 -0.04 7.22 7.25 2dpsA1 TRP 224 HE1 0.17 0.05 -0.06 -0.04 10.20 10.31 2dpsA1 TRP 224 HE3 -0.11 -0.01 -0.06 -0.04 7.59 7.36 2dpsA1 TRP 224 HZ2 0.50 0.03 -0.13 -0.04 7.44 7.80 2dpsA1 TRP 224 HZ3 0.20 -0.09 -0.17 -0.04 7.13 7.03 2dpsA1 TRP 224 HH2 0.32 -0.06 -0.19 -0.04 7.19 7.22 2dpsA1 VAL 225 H 0.07 0.54 -0.13 -0.55 8.24 8.17 2dpsA1 VAL 225 HA 0.15 0.05 0.44 -0.75 4.13 4.02 2dpsA1 VAL 225 HB 0.08 -0.01 0.08 -0.04 2.12 2.23 2dpsA1 VAL 225 HG13 0.08 -0.01 0.08 -0.04 0.97 1.07 2dpsA1 VAL 225 HG23 0.03 0.05 -0.14 -0.04 0.95 0.85 2dpsA1 PRO 226 HA 0.29 0.32 0.50 -0.51 4.44 5.03 2dpsA1 PRO 226 HB2 0.08 -0.10 0.15 -0.04 2.28 2.38 2dpsA1 PRO 226 HB3 0.18 0.03 0.08 -0.04 2.02 2.27 2dpsA1 PRO 226 HG2 0.11 -0.06 0.17 -0.04 2.03 2.21 2dpsA1 PRO 226 HG3 0.22 0.13 0.23 -0.04 2.03 2.58 2dpsA1 PRO 226 HD2 0.10 0.02 0.24 -0.04 3.68 3.99 2dpsA1 PRO 226 HD3 0.15 0.15 0.27 -0.04 3.65 4.19 2dpsA1 ARG 227 H 0.26 0.30 0.37 -0.55 8.46 8.82 2dpsA1 ARG 227 HA 0.24 0.03 0.52 -0.75 4.34 4.38 2dpsA1 ARG 227 HB2 0.05 -0.04 0.06 -0.04 1.90 1.92 2dpsA1 ARG 227 HB3 0.06 0.13 -0.24 -0.04 1.80 1.71 2dpsA1 ARG 227 HG2 0.00 -0.10 -0.05 -0.04 1.67 1.48 2dpsA1 ARG 227 HG3 -0.05 -0.01 -0.25 -0.04 1.67 1.32 2dpsA1 ARG 227 HD2 -0.06 -0.12 -0.14 -0.04 3.22 2.86 2dpsA1 ARG 227 HD3 -0.02 0.35 -0.20 -0.04 3.22 3.31 2dpsA1 CYS 228 H 0.08 0.17 0.14 -0.55 8.50 8.35 2dpsA1 CYS 228 HA -0.11 0.04 0.80 -0.75 4.58 4.56 2dpsA1 CYS 228 HB2 0.00 -0.03 0.06 -0.04 2.97 2.96 2dpsA1 CYS 228 HB3 0.01 0.02 0.11 -0.04 2.97 3.08 2dpsA1 LEU 229 H 0.03 0.44 0.34 -0.55 8.37 8.64 2dpsA1 LEU 229 HA 0.03 0.19 0.75 -0.75 4.35 4.57 2dpsA1 LEU 229 HB2 0.10 -0.06 -0.07 -0.04 1.64 1.56 2dpsA1 LEU 229 HB3 0.07 0.02 -0.07 -0.04 1.64 1.62 2dpsA1 LEU 229 HG 0.01 -0.04 -0.20 -0.04 1.64 1.37 2dpsA1 LEU 229 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.75 2dpsA1 LEU 229 HD23 -0.10 0.04 -0.15 -0.04 0.89 0.64 2dpsA1 PHE 230 H 0.17 0.38 0.23 -0.55 8.34 8.58 2dpsA1 PHE 230 HA 0.04 0.17 0.80 -0.75 4.62 4.87 2dpsA1 PHE 230 HB2 0.10 0.09 -0.15 -0.04 3.15 3.15 2dpsA1 PHE 230 HB3 0.10 -0.13 0.10 -0.04 3.06 3.10 2dpsA1 PHE 230 HD2 0.11 -0.04 -0.06 -0.04 7.28 7.25 2dpsA1 PHE 230 HE2 -0.05 0.02 -0.02 -0.04 7.38 7.29 2dpsA1 PHE 230 HZ -0.38 0.14 0.04 -0.04 7.32 7.08 2dpsA1 SER 231 H -0.38 0.24 -0.06 -0.55 8.46 7.71 2dpsA1 SER 231 HA -0.32 0.14 0.72 -0.75 4.49 4.27 2dpsA1 SER 231 HB2 -0.09 -0.04 -0.17 -0.04 3.95 3.61 2dpsA1 SER 231 HB3 -0.12 0.00 0.08 -0.04 3.93 3.85 2dpsA1 PRO 232 HA -0.31 0.08 0.24 -0.51 4.44 3.95 2dpsA1 PRO 232 HB2 -0.16 0.05 0.05 -0.04 2.28 2.17 2dpsA1 PRO 232 HB3 -0.29 0.05 0.06 -0.04 2.02 1.79 2dpsA1 PRO 232 HG2 -0.18 -0.02 -0.02 -0.04 2.03 1.77 2dpsA1 PRO 232 HG3 -0.15 0.20 0.00 -0.04 2.03 2.04 2dpsA1 PRO 232 HD2 -0.41 0.12 0.11 -0.04 3.68 3.47 2dpsA1 PRO 232 HD3 -1.72 0.09 0.01 -0.04 3.65 1.98